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NCID-ZINC01711118

 MMsINC code: MMs02338225
Type: Neutral
Formula: C9H12ClNO2S
SMILES:   ClCC(NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C9H12ClNO2S/c1-8(7-10)11-14(12,13)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=10.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.719 g/mol  logS: -2.31535  SlogP: 1.5922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224738  Sterimol/B1: 3.45382  Sterimol/B2: 3.53826  Sterimol/B3: 5.03074
  Sterimol/B4: 5.35118  Sterimol/L: 11.2913 
 
 Surface and Volume Properties
  Accessible surface: 400.485  Positive charged surface: 204.387  Negative charged surface: 196.098  Volume: 202.875
  Hydrophobic surface: 254.376  Hydrophilic surface: 146.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.