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PUBCHEM-ZINC05378409

 MMsINC code: MMs03251328
Type: Neutral
Formula: C17H14N4S
SMILES:   s1c(C)c(nc1Cn1nnc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C17H14N4S/c1-12-17(13-7-3-2-4-8-13)18-16(22-12)11-21-15-10-6-5-9-14(15)19-20-21/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -4.22859  SlogP: 4.17792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752766  Sterimol/B1: 2.13657  Sterimol/B2: 2.65656  Sterimol/B3: 4.95257
  Sterimol/B4: 7.23957  Sterimol/L: 15.9343 
 
 Surface and Volume Properties
  Accessible surface: 533.391  Positive charged surface: 274.029  Negative charged surface: 259.362  Volume: 288.375
  Hydrophobic surface: 457.938  Hydrophilic surface: 75.453
 
 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.