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CHEMDIV-ZINC04564046

 MMsINC code: MMs00937731
Type: Neutral
Formula: C16H15N3O2S2
SMILES:   s1ccnc1NC(=O)CSC1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C16H15N3O2S2/c1-2-19-12-6-4-3-5-11(12)13(9-15(19)21)23-10-14(20)18-16-17-7-8-22-16/h3-9H,2,10H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=77.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -4.96164  SlogP: 3.2224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138582  Sterimol/B1: 2.0854  Sterimol/B2: 2.5922  Sterimol/B3: 3.48028
  Sterimol/B4: 7.77588  Sterimol/L: 17.7454 
 
 Surface and Volume Properties
  Accessible surface: 565.669  Positive charged surface: 321.685  Negative charged surface: 243.984  Volume: 304.375
  Hydrophobic surface: 404.897  Hydrophilic surface: 160.772
 
 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.