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APOLLO-ZINC02570493

 MMsINC code: MMs00054591
Type: Neutral
Formula: C9H12ClNS
SMILES:   Clc1cccc(N)c1SC(C)C
InChI:   InChI=1/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.721 g/mol  logS: -3.51587  SlogP: 3.4227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830772  Sterimol/B1: 2.37287  Sterimol/B2: 3.33622  Sterimol/B3: 4.14348
  Sterimol/B4: 5.68459  Sterimol/L: 11.2335 
 
 Surface and Volume Properties
  Accessible surface: 379.428  Positive charged surface: 209.208  Negative charged surface: 170.22  Volume: 189.125
  Hydrophobic surface: 271.39  Hydrophilic surface: 108.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.