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ENAMINE-ZINC02641275

 MMsINC code: MMs01269251
Type: Neutral
Formula: C16H14Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1sc(cc1)C
InChI:   InChI=1/C16H14Cl2N2O4S/c1-9-2-5-13(25-9)16(23)19-7-15(22)24-8-14(21)20-12-6-10(17)3-4-11(12)18/h2-6H,7-8H2,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=72.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.27 g/mol  logS: -5.52425  SlogP: 3.27502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00831804  Sterimol/B1: 2.62492  Sterimol/B2: 3.14231  Sterimol/B3: 3.29422
  Sterimol/B4: 6.6362  Sterimol/L: 21.3551 
 
 Surface and Volume Properties
  Accessible surface: 654.093  Positive charged surface: 295.864  Negative charged surface: 358.229  Volume: 331.25
  Hydrophobic surface: 521.975  Hydrophilic surface: 132.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.