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PUBCHEM-ZINC03108320

 MMsINC code: MMs02995221
Type: Neutral
Formula: C16H11Cl2N3O3S2
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H11Cl2N3O3S2/c17-11-7-10(8-12(18)9-11)15(22)20-13-1-3-14(4-2-13)26(23,24)21-16-19-5-6-25-16/h1-9H,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=54.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.32 g/mol  logS: -5.95666  SlogP: 4.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381495  Sterimol/B1: 2.90238  Sterimol/B2: 3.70934  Sterimol/B3: 3.98681
  Sterimol/B4: 6.96869  Sterimol/L: 17.6565 
 
 Surface and Volume Properties
  Accessible surface: 615.163  Positive charged surface: 242.436  Negative charged surface: 372.728  Volume: 331.25
  Hydrophobic surface: 467.59  Hydrophilic surface: 147.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.