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PUBCHEM-ZINC01147093

 MMsINC code: MMs02779104
Type: Neutral
Formula: C11H8ClNO4S2
SMILES:   Clc1sc(cc1)\C=C/1\SC(=O)N(CC(OC)=O)C\1=O
InChI:   InChI=1/C11H8ClNO4S2/c1-17-9(14)5-13-10(15)7(19-11(13)16)4-6-2-3-8(12)18-6/h2-4H,5H2,1H3/b7-4-

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Potential Energy
Epot(MMFF94)=39.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.773 g/mol  logS: -4.24506  SlogP: 2.6108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583581  Sterimol/B1: 2.25719  Sterimol/B2: 3.04632  Sterimol/B3: 4.55684
  Sterimol/B4: 5.25938  Sterimol/L: 16.4981 
 
 Surface and Volume Properties
  Accessible surface: 494.477  Positive charged surface: 225.535  Negative charged surface: 268.941  Volume: 245.375
  Hydrophobic surface: 345.655  Hydrophilic surface: 148.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.