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NCID-ZINC01692345

 MMsINC code: MMs02324095
Type: Neutral
Formula: C15H12N2S
SMILES:   S(c1ccccc1C)c1ncnc2c1cccc2
InChI:   InChI=1/C15H12N2S/c1-11-6-2-5-9-14(11)18-15-12-7-3-4-8-13(12)16-10-17-15/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.341 g/mol  logS: -5.45141  SlogP: 4.08942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139755  Sterimol/B1: 2.34203  Sterimol/B2: 3.39689  Sterimol/B3: 5.06689
  Sterimol/B4: 6.03152  Sterimol/L: 14.3346 
 
 Surface and Volume Properties
  Accessible surface: 460.411  Positive charged surface: 258.492  Negative charged surface: 197.645  Volume: 244.5
  Hydrophobic surface: 384.286  Hydrophilic surface: 76.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.