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CHEMDIV-ZINC06752190

 MMsINC code: MMs01015341
Type: Neutral
Formula: C15H13ClN4OS
SMILES:   Clc1cc(ccc1NC(=O)CSc1[nH]c2c(n1)cncc2)C
InChI:   InChI=1/C15H13ClN4OS/c1-9-2-3-11(10(16)6-9)18-14(21)8-22-15-19-12-4-5-17-7-13(12)20-15/h2-7H,8H2,1H3,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.815 g/mol  logS: -5.37422  SlogP: 3.65052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760322  Sterimol/B1: 2.47901  Sterimol/B2: 2.83232  Sterimol/B3: 3.33662
  Sterimol/B4: 5.5451  Sterimol/L: 19.436 
 
 Surface and Volume Properties
  Accessible surface: 570.669  Positive charged surface: 331.888  Negative charged surface: 238.781  Volume: 290.125
  Hydrophobic surface: 430.219  Hydrophilic surface: 140.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01015342
CHEMDIV-ZINC06752190