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NCID-ZINC01725568

 MMsINC code: MMs02349400
Type: Neutral
Formula: C11H15ClO2S
SMILES:   ClCCCCS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H15ClO2S/c1-10-4-6-11(7-5-10)15(13,14)9-3-2-8-12/h4-7H,2-3,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=29.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.758 g/mol  logS: -3.16831  SlogP: 2.78772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737787  Sterimol/B1: 3.08661  Sterimol/B2: 3.61547  Sterimol/B3: 3.62191
  Sterimol/B4: 4.73659  Sterimol/L: 15.8223 
 
 Surface and Volume Properties
  Accessible surface: 467.027  Positive charged surface: 239.757  Negative charged surface: 227.27  Volume: 226.5
  Hydrophobic surface: 338.014  Hydrophilic surface: 129.013
 
 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.