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PUBCHEM-ZINC03041344

 MMsINC code: MMs02984781
Type: Neutral
Formula: C16H11Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)CN1C=CC=C(C(=O)Nc2sccn2)C1=O
InChI:   InChI=1/C16H11Cl2N3O2S/c17-12-4-3-10(8-13(12)18)9-21-6-1-2-11(15(21)23)14(22)20-16-19-5-7-24-16/h1-8H,9H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=58.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.255 g/mol  logS: -5.29822  SlogP: 4.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697359  Sterimol/B1: 2.3868  Sterimol/B2: 3.46415  Sterimol/B3: 4.4218
  Sterimol/B4: 9.49955  Sterimol/L: 15.9241 
 
 Surface and Volume Properties
  Accessible surface: 578.076  Positive charged surface: 260.721  Negative charged surface: 317.355  Volume: 311.625
  Hydrophobic surface: 485.533  Hydrophilic surface: 92.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.