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ENAMINE-ZINC01643927

 MMsINC code: MMs01243126
Type: Neutral
Formula: C12H16ClNO2S
SMILES:   ClC1CCCCC1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H16ClNO2S/c13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=14.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.784 g/mol  logS: -2.94406  SlogP: 2.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198379  Sterimol/B1: 2.31387  Sterimol/B2: 3.40908  Sterimol/B3: 4.58144
  Sterimol/B4: 6.34273  Sterimol/L: 11.8868 
 
 Surface and Volume Properties
  Accessible surface: 449.728  Positive charged surface: 250.848  Negative charged surface: 198.88  Volume: 241.625
  Hydrophobic surface: 331.89  Hydrophilic surface: 117.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.