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PUBCHEM-ZINC00470735

 MMsINC code: MMs02687910
Type: Neutral
Formula: C17H13N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C17H13N3O2S/c21-15(12-4-2-1-3-5-12)19-14-8-6-13(7-9-14)16(22)20-17-18-10-11-23-17/h1-11H,(H,19,21)(H,18,20,22)

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Potential Energy
Epot(MMFF94)=85.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -4.79623  SlogP: 3.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00751435  Sterimol/B1: 2.46078  Sterimol/B2: 2.76248  Sterimol/B3: 3.46793
  Sterimol/B4: 4.7098  Sterimol/L: 20.1064 
 
 Surface and Volume Properties
  Accessible surface: 558.107  Positive charged surface: 295.512  Negative charged surface: 262.595  Volume: 292.625
  Hydrophobic surface: 450.866  Hydrophilic surface: 107.241
 
 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.