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PUBCHEM-ZINC01141678

 MMsINC code: MMs02778073
Type: Neutral
Formula: C12H10ClNO4S2
SMILES:   Clc1sc(cc1)\C=C/1\SC(=O)N(C(C(OC)=O)C)C\1=O
InChI:   InChI=1/C12H10ClNO4S2/c1-6(11(16)18-2)14-10(15)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-6H,1-2H3/b8-5-/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.8 g/mol  logS: -4.57227  SlogP: 2.9993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795775  Sterimol/B1: 2.15788  Sterimol/B2: 2.41522  Sterimol/B3: 5.15612
  Sterimol/B4: 5.7126  Sterimol/L: 16.4354 
 
 Surface and Volume Properties
  Accessible surface: 515.551  Positive charged surface: 240.177  Negative charged surface: 275.374  Volume: 261.5
  Hydrophobic surface: 374.133  Hydrophilic surface: 141.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.