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


NCID-ZINC05848363

 MMsINC code: MMs02507225
Type: Neutral
Formula: C20H31N5O4S3
SMILES:   S=1=CC(NC=1CCNC(=O)CNC(OC(C)(C)C)=O)c1scc(n1)C(=O)NCCCSC
InChI:   InChI=1/C20H31N5O4S3/c1-20(2,3)29-19(28)23-10-15(26)21-8-6-16-24-14(12-31-16)18-25-13(11-32-18)17(27)22-7-5-9-30-4/h11-12,14,24H,5-10H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)/t14-/m0/s1

Download   format file 
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)=110.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.697 g/mol  logS: -3.94683  SlogP: 1.77109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140323  Sterimol/B1: 2.358  Sterimol/B2: 4.06566  Sterimol/B3: 5.17166
  Sterimol/B4: 5.41919  Sterimol/L: 30.0473 
 
 Surface and Volume Properties
  Accessible surface: 873.185  Positive charged surface: 581.336  Negative charged surface: 291.849  Volume: 458.375
  Hydrophobic surface: 564.683  Hydrophilic surface: 308.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.