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PUBCHEM-ZINC06533688

 MMsINC code: MMs03785825
Type: Neutral
Formula: C15H12N2OS
SMILES:   S(C)c1cc(NC2=C3C(=NC2=O)C=CC=C3)ccc1
InChI:   InChI=1/C15H12N2OS/c1-19-11-6-4-5-10(9-11)16-14-12-7-2-3-8-13(12)17-15(14)18/h2-9H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=93.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.34 g/mol  logS: -4.90645  SlogP: 3.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898988  Sterimol/B1: 2.47359  Sterimol/B2: 2.99776  Sterimol/B3: 5.20349
  Sterimol/B4: 6.65575  Sterimol/L: 14.1897 
 
 Surface and Volume Properties
  Accessible surface: 489.21  Positive charged surface: 244.491  Negative charged surface: 244.72  Volume: 250.625
  Hydrophobic surface: 358.962  Hydrophilic surface: 130.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.