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ENAMINE-ZINC00454295

 MMsINC code: MMs01230970
Type: Neutral
Formula: C13H16ClNO2S
SMILES:   Clc1ccc(SCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C13H16ClNO2S/c14-10-3-5-12(6-4-10)18-9-13(16)15-8-11-2-1-7-17-11/h3-6,11H,1-2,7-9H2,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.795 g/mol  logS: -4.00816  SlogP: 2.7273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194408  Sterimol/B1: 2.74589  Sterimol/B2: 2.78502  Sterimol/B3: 3.2469
  Sterimol/B4: 5.25621  Sterimol/L: 18.0487 
 
 Surface and Volume Properties
  Accessible surface: 528.99  Positive charged surface: 310.253  Negative charged surface: 218.737  Volume: 260.625
  Hydrophobic surface: 437.091  Hydrophilic surface: 91.899
 
 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.