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NCID-ZINC00334210

 MMsINC code: MMs02214138
Type: Neutral
Formula: C7H7ClOS
SMILES:   Clc1sc(cc1)C(=O)CC
InChI:   InChI=1/C7H7ClOS/c1-2-5(9)6-3-4-7(8)10-6/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.651 g/mol  logS: -2.75114  SlogP: 2.9942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276678  Sterimol/B1: 2.37535  Sterimol/B2: 2.37628  Sterimol/B3: 3.61363
  Sterimol/B4: 3.91178  Sterimol/L: 11.7672 
 
 Surface and Volume Properties
  Accessible surface: 343.038  Positive charged surface: 143.786  Negative charged surface: 199.252  Volume: 153
  Hydrophobic surface: 288.657  Hydrophilic surface: 54.381
 
 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.