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


NCID-ZINC04887694

 MMsINC code: MMs02413003
Type: Neutral
Formula: C19H25N5O7S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(COC(=O)CC)C(OC(=O)CC)C1OC(=O)CC)N
InChI:   InChI=1/C19H25N5O7S/c1-4-10(25)28-7-9-14(30-11(26)5-2)15(31-12(27)6-3)18(29-9)24-8-21-13-16(24)22-19(20)23-17(13)32/h8-9,14-15,18H,4-7H2,1-3H3,(H3,20,22,23,32)/t9-,14+,15-,18+/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)=72.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.503 g/mol  logS: -4.37846  SlogP: 0.6977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556726  Sterimol/B1: 3.10518  Sterimol/B2: 3.61958  Sterimol/B3: 5.32349
  Sterimol/B4: 9.23401  Sterimol/L: 17.2431 
 
 Surface and Volume Properties
  Accessible surface: 714.532  Positive charged surface: 455.05  Negative charged surface: 259.482  Volume: 405.75
  Hydrophobic surface: 376.879  Hydrophilic surface: 337.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.