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NCID-ZINC01700459

 MMsINC code: MMs02330218
Type: Neutral
Formula: C11H13ClO2S
SMILES:   ClC1CCCC1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H13ClO2S/c12-10-7-4-8-11(10)15(13,14)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.742 g/mol  logS: -3.045  SlogP: 3.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12873  Sterimol/B1: 3.17412  Sterimol/B2: 3.22619  Sterimol/B3: 4.54082
  Sterimol/B4: 4.83541  Sterimol/L: 12.375 
 
 Surface and Volume Properties
  Accessible surface: 411.435  Positive charged surface: 213.555  Negative charged surface: 197.88  Volume: 214.125
  Hydrophobic surface: 311.274  Hydrophilic surface: 100.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.