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ASINEX-ZINC02755627

 MMsINC code: MMs00277573
Type: Neutral
Formula: C13H12ClNO3S
SMILES:   Clc1c2c(sc1C(=O)NCC(OCC)=O)cccc2
InChI:   InChI=1/C13H12ClNO3S/c1-2-18-10(16)7-15-13(17)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=42.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.762 g/mol  logS: -4.65403  SlogP: 2.8476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00706642  Sterimol/B1: 2.37529  Sterimol/B2: 2.37578  Sterimol/B3: 4.12751
  Sterimol/B4: 5.27609  Sterimol/L: 17.8874 
 
 Surface and Volume Properties
  Accessible surface: 517.052  Positive charged surface: 272.459  Negative charged surface: 238.913  Volume: 255.625
  Hydrophobic surface: 407.175  Hydrophilic surface: 109.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.