logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04887536

 MMsINC code: MMs02412875
Type: Neutral
Formula: C22H30N4O7S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COC(=O)CCC)C(OC(=O)CCC)C1OC(=O)CCC
InChI:   InChI=1/C22H30N4O7S/c1-4-7-14(27)30-10-13-18(32-15(28)8-5-2)19(33-16(29)9-6-3)22(31-13)26-12-25-17-20(26)23-11-24-21(17)34/h11-13,18-19,22H,4-10H2,1-3H3,(H,23,24,34)/t13-,18+,19-,22+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=108.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.569 g/mol  logS: -5.87319  SlogP: 2.7724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438143  Sterimol/B1: 3.41937  Sterimol/B2: 3.84964  Sterimol/B3: 4.98071
  Sterimol/B4: 11.1873  Sterimol/L: 19.8243 
 
 Surface and Volume Properties
  Accessible surface: 791.84  Positive charged surface: 513.014  Negative charged surface: 278.826  Volume: 448.375
  Hydrophobic surface: 485.223  Hydrophilic surface: 306.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.