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IBS-ZINC00538921

 MMsINC code: MMs01750244
Type: Neutral
Formula: C13H13Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(OC)=O)n1CC
InChI:   InChI=1/C13H13Cl2N3O2S/c1-3-18-12(9-5-4-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20-2/h4-6H,3,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=45.1636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.238 g/mol  logS: -6.39015  SlogP: 3.8033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485673  Sterimol/B1: 2.52118  Sterimol/B2: 2.5406  Sterimol/B3: 4.61516
  Sterimol/B4: 6.77671  Sterimol/L: 18.8498 
 
 Surface and Volume Properties
  Accessible surface: 558.092  Positive charged surface: 284.699  Negative charged surface: 273.392  Volume: 290.375
  Hydrophobic surface: 430.528  Hydrophilic surface: 127.564
 
 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.