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PUBCHEM-ZINC01539558

 MMsINC code: MMs02813997
Type: Neutral
Formula: C17H15ClN2O2S
SMILES:   Clc1cc2c([nH]c(C(=O)NCCO)c2Sc2ccccc2)cc1
InChI:   InChI=1/C17H15ClN2O2S/c18-11-6-7-14-13(10-11)16(23-12-4-2-1-3-5-12)15(20-14)17(22)19-8-9-21/h1-7,10,20-21H,8-9H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=51.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.838 g/mol  logS: -5.35084  SlogP: 3.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111753  Sterimol/B1: 2.81584  Sterimol/B2: 2.82791  Sterimol/B3: 5.49632
  Sterimol/B4: 10.05  Sterimol/L: 14.5176 
 
 Surface and Volume Properties
  Accessible surface: 581.952  Positive charged surface: 305.422  Negative charged surface: 273.287  Volume: 308.625
  Hydrophobic surface: 479.407  Hydrophilic surface: 102.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.