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PUBCHEM-ZINC06071015

 MMsINC code: MMs03523841
Type: Neutral
Formula: C10H13ClO3S
SMILES:   ClC(COS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C10H13ClO3S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9H,7H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.73 g/mol  logS: -3.34654  SlogP: 2.74752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177204  Sterimol/B1: 2.88316  Sterimol/B2: 3.53154  Sterimol/B3: 3.60188
  Sterimol/B4: 5.86016  Sterimol/L: 12.4874 
 
 Surface and Volume Properties
  Accessible surface: 442.796  Positive charged surface: 209.538  Negative charged surface: 233.257  Volume: 214
  Hydrophobic surface: 288.988  Hydrophilic surface: 153.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.