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MAYBRIDGE-ZINC00121350

 MMsINC code: MMs02135354
Type: Neutral
Formula: C9H6ClNOS
SMILES:   Clc1ccc(cc1)-c1oc(S)nc1
InChI:   InChI=1/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.672 g/mol  logS: -4.9486  SlogP: 3.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00977971  Sterimol/B1: 2.41031  Sterimol/B2: 2.4511  Sterimol/B3: 2.6448
  Sterimol/B4: 5.11994  Sterimol/L: 13.8449 
 
 Surface and Volume Properties
  Accessible surface: 390.007  Positive charged surface: 165.541  Negative charged surface: 224.467  Volume: 179
  Hydrophobic surface: 289.475  Hydrophilic surface: 100.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.