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CHEMBLOCK-ZINC00028963

 MMsINC code: MMs00485562
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1
InChI:   InChI=1/C18H15N3O2S/c22-16(11-13-5-2-1-3-6-13)20-15-8-4-7-14(12-15)17(23)21-18-19-9-10-24-18/h1-10,12H,11H2,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=87.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -4.8577  SlogP: 3.57657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04185  Sterimol/B1: 3.02117  Sterimol/B2: 3.28778  Sterimol/B3: 4.10984
  Sterimol/B4: 8.77464  Sterimol/L: 16.7399 
 
 Surface and Volume Properties
  Accessible surface: 594.476  Positive charged surface: 341.581  Negative charged surface: 252.895  Volume: 309.75
  Hydrophobic surface: 486.873  Hydrophilic surface: 107.603
 
 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.