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ASINEX-ZINC00040023

 MMsINC code: MMs00062471
Type: Neutral
Formula: C10H9N3OS2
SMILES:   s1ccnc1NC(=O)CSc1ncccc1
InChI:   InChI=1/C10H9N3OS2/c14-8(13-10-12-5-6-15-10)7-16-9-3-1-2-4-11-9/h1-6H,7H2,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.334 g/mol  logS: -2.9272  SlogP: 2.2689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00360175  Sterimol/B1: 2.37422  Sterimol/B2: 2.37589  Sterimol/B3: 3.12794
  Sterimol/B4: 4.71066  Sterimol/L: 16.006 
 
 Surface and Volume Properties
  Accessible surface: 455.493  Positive charged surface: 270.463  Negative charged surface: 185.031  Volume: 219.875
  Hydrophobic surface: 335.427  Hydrophilic surface: 120.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.