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ALFAAESAR-ZINC01401686

 MMsINC code: MMs00021227
Type: Neutral
Formula: C6H5ClOS
SMILES:   Clc1ccsc1C(=O)C
InChI:   InChI=1/C6H5ClOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.624 g/mol  logS: -2.23811  SlogP: 2.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241837  Sterimol/B1: 2.19207  Sterimol/B2: 2.51224  Sterimol/B3: 3.3338
  Sterimol/B4: 5.11507  Sterimol/L: 9.55673 
 
 Surface and Volume Properties
  Accessible surface: 308.633  Positive charged surface: 114.308  Negative charged surface: 194.325  Volume: 131.5
  Hydrophobic surface: 274.313  Hydrophilic surface: 34.32
 
 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.