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ENAMINE-ZINC05751380

 MMsINC code: MMs01637242
Type: Neutral
Formula: C9H9ClOS2
SMILES:   Clc1sc(cc1)C(=O)CSCC=C
InChI:   InChI=1/C9H9ClOS2/c1-2-5-12-6-7(11)8-3-4-9(10)13-8/h2-4H,1,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.755 g/mol  logS: -4.03012  SlogP: 3.5034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268712  Sterimol/B1: 2.30543  Sterimol/B2: 3.34616  Sterimol/B3: 3.76472
  Sterimol/B4: 4.26582  Sterimol/L: 15.3798 
 
 Surface and Volume Properties
  Accessible surface: 437.68  Positive charged surface: 179.625  Negative charged surface: 258.055  Volume: 202.25
  Hydrophobic surface: 314.047  Hydrophilic surface: 123.633
 
 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.