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ENAMINE-ZINC03308230

 MMsINC code: MMs01362415
Type: Neutral
Formula: C19H16N4S
SMILES:   s1cccc1-c1nn(-c2ccccc2)c(Nc2ccccc2N)c1
InChI:   InChI=1/C19H16N4S/c20-15-9-4-5-10-16(15)21-19-13-17(18-11-6-12-24-18)22-23(19)14-7-2-1-3-8-14/h1-13,21H,20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.431 g/mol  logS: -5.20898  SlogP: 4.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537281  Sterimol/B1: 2.39295  Sterimol/B2: 2.72134  Sterimol/B3: 3.48777
  Sterimol/B4: 11.6629  Sterimol/L: 14.1939 
 
 Surface and Volume Properties
  Accessible surface: 588.847  Positive charged surface: 298.055  Negative charged surface: 290.792  Volume: 318.5
  Hydrophobic surface: 519.236  Hydrophilic surface: 69.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.