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PUBCHEM-ZINC06403161

 MMsINC code: MMs03707766
Type: Neutral
Formula: C13H12Cl2N2O3S
SMILES:   Clc1cc(ccc1Cl)C(=O)C1N=C(SC1)NC(OCC)=O
InChI:   InChI=1/C13H12Cl2N2O3S/c1-2-20-13(19)17-12-16-10(6-21-12)11(18)7-3-4-8(14)9(15)5-7/h3-5,10H,2,6H2,1H3,(H,16,17,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.222 g/mol  logS: -5.41373  SlogP: 3.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234634  Sterimol/B1: 2.81725  Sterimol/B2: 3.22841  Sterimol/B3: 3.60603
  Sterimol/B4: 5.00345  Sterimol/L: 19.4944 
 
 Surface and Volume Properties
  Accessible surface: 554.207  Positive charged surface: 270.777  Negative charged surface: 283.43  Volume: 285.25
  Hydrophobic surface: 374.403  Hydrophilic surface: 179.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.