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OAKWOOD-ZINC04253435

 MMsINC code: MMs02550066
Type: Neutral
Formula: C7H4Cl2OS
SMILES:   Clc1cc(SC(Cl)=O)ccc1
InChI:   InChI=1/C7H4Cl2OS/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.08 g/mol  logS: -4.34912  SlogP: 3.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076407  Sterimol/B1: 2.46581  Sterimol/B2: 3.12394  Sterimol/B3: 3.34664
  Sterimol/B4: 5.84389  Sterimol/L: 11.3877 
 
 Surface and Volume Properties
  Accessible surface: 358.321  Positive charged surface: 92.8989  Negative charged surface: 265.422  Volume: 161.5
  Hydrophobic surface: 211.882  Hydrophilic surface: 146.439
 
 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.