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ASINEX-ZINC00466634

 MMsINC code: MMs00136015
Type: Neutral
Formula: C12H10ClNO3S
SMILES:   Clc1c2c(sc1C(=O)NCC(OC)=O)cccc2
InChI:   InChI=1/C12H10ClNO3S/c1-17-9(15)6-14-12(16)11-10(13)7-4-2-3-5-8(7)18-11/h2-5H,6H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=44.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.735 g/mol  logS: -4.32682  SlogP: 2.4575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00642986  Sterimol/B1: 2.37526  Sterimol/B2: 2.3755  Sterimol/B3: 3.49935
  Sterimol/B4: 5.89322  Sterimol/L: 16.755 
 
 Surface and Volume Properties
  Accessible surface: 483.453  Positive charged surface: 257.408  Negative charged surface: 220.09  Volume: 239.125
  Hydrophobic surface: 394.458  Hydrophilic surface: 88.995
 
 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.