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CHEMDIV-ZINC00047428

 MMsINC code: MMs00829885
Type: Neutral
Formula: C19H13N3OS
SMILES:   s1ccnc1N1C(=N\C(=C/c2ccccc2)\C1=O)c1ccccc1
InChI:   InChI=1/C19H13N3OS/c23-18-16(13-14-7-3-1-4-8-14)21-17(15-9-5-2-6-10-15)22(18)19-20-11-12-24-19/h1-13H/b16-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.399 g/mol  logS: -5.69044  SlogP: 3.9776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03614  Sterimol/B1: 2.91656  Sterimol/B2: 3.57289  Sterimol/B3: 4.72335
  Sterimol/B4: 6.62146  Sterimol/L: 15.8608 
 
 Surface and Volume Properties
  Accessible surface: 556.303  Positive charged surface: 311.478  Negative charged surface: 244.825  Volume: 305.625
  Hydrophobic surface: 494.885  Hydrophilic surface: 61.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.