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PUBCHEM-ZINC05517379

 MMsINC code: MMs03295256
Type: Neutral
Formula: C19H13N3S
SMILES:   S1c2c(cccc2)C(n2nnc3c2cccc3)c2c1cccc2
InChI:   InChI=1/C19H13N3S/c1-5-11-17-13(7-1)19(14-8-2-6-12-18(14)23-17)22-16-10-4-3-9-15(16)20-21-22/h1-12,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.4 g/mol  logS: -5.19052  SlogP: 4.6291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198014  Sterimol/B1: 2.44356  Sterimol/B2: 2.46562  Sterimol/B3: 5.17996
  Sterimol/B4: 9.77683  Sterimol/L: 12.7479 
 
 Surface and Volume Properties
  Accessible surface: 519.157  Positive charged surface: 243.844  Negative charged surface: 275.313  Volume: 294
  Hydrophobic surface: 441.321  Hydrophilic surface: 77.836
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.