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CHEMBRIDGE-ZINC04810483

 MMsINC code: MMs00789046
Type: Neutral
Formula: C14H11ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C14H11ClN4O2S/c1-8-6-11(20)17-14(16-8)22-7-12-18-13(19-21-12)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,16,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.787 g/mol  logS: -6.32164  SlogP: 3.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551321  Sterimol/B1: 2.06093  Sterimol/B2: 3.86094  Sterimol/B3: 4.30757
  Sterimol/B4: 6.42348  Sterimol/L: 18.6579 
 
 Surface and Volume Properties
  Accessible surface: 567.96  Positive charged surface: 264.039  Negative charged surface: 303.92  Volume: 280.125
  Hydrophobic surface: 387.087  Hydrophilic surface: 180.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.