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PUBCHEM-ZINC02071666

 MMsINC code: MMs02869433
Type: Neutral
Formula: C11H6ClNO4S
SMILES:   Clc1cc2OCOc2cc1\C=C\1/SC(=O)NC/1=O
InChI:   InChI=1/C11H6ClNO4S/c12-6-3-8-7(16-4-17-8)1-5(6)2-9-10(14)13-11(15)18-9/h1-3H,4H2,(H,13,14,15)/b9-2-

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Potential Energy
Epot(MMFF94)=57.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.691 g/mol  logS: -3.78005  SlogP: 2.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019023  Sterimol/B1: 2.66319  Sterimol/B2: 2.86562  Sterimol/B3: 4.17816
  Sterimol/B4: 6.04178  Sterimol/L: 12.6837 
 
 Surface and Volume Properties
  Accessible surface: 434.909  Positive charged surface: 198.172  Negative charged surface: 236.737  Volume: 216.625
  Hydrophobic surface: 211.914  Hydrophilic surface: 222.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.