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NCID-ZINC01700458

 MMsINC code: MMs02330217
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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Potential Energy
Epot(MMFF94)=49.9256 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: 0.135537  Sterimol/B1: 2.99243  Sterimol/B2: 3.28107  Sterimol/B3: 4.30731
  Sterimol/B4: 4.81591  Sterimol/L: 12.3813 
 
 Surface and Volume Properties
  Accessible surface: 409.323  Positive charged surface: 223.686  Negative charged surface: 185.637  Volume: 214.75
  Hydrophobic surface: 317.474  Hydrophilic surface: 91.849
 
 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.