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ASINEX-ZINC00291622

 MMsINC code: MMs00110858
Type: Neutral
Formula: C9H7ClO2S
SMILES:   ClC=1c2c(S(=O)(=O)C=1C)cccc2
InChI:   InChI=1/C9H7ClO2S/c1-6-9(10)7-4-2-3-5-8(7)13(6,11)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.672 g/mol  logS: -3.05753  SlogP: 2.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380544  Sterimol/B1: 3.05843  Sterimol/B2: 3.07484  Sterimol/B3: 4.11843
  Sterimol/B4: 4.508  Sterimol/L: 10.8862 
 
 Surface and Volume Properties
  Accessible surface: 365.69  Positive charged surface: 142.934  Negative charged surface: 222.756  Volume: 174
  Hydrophobic surface: 294.755  Hydrophilic surface: 70.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.