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ASINEX-ZINC04797535

 MMsINC code: MMs00371243
Type: Neutral
Formula: C19H12N4S
SMILES:   s1nc2cc(Nc3c4c(nc5c3cccc5)cccc4)ccc2n1
InChI:   InChI=1/C19H12N4S/c1-3-7-15-13(5-1)19(14-6-2-4-8-16(14)21-15)20-12-9-10-17-18(11-12)23-24-22-17/h1-11H,(H,20,21)

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Potential Energy
Epot(MMFF94)=116.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.399 g/mol  logS: -5.95017  SlogP: 5.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136779  Sterimol/B1: 2.51024  Sterimol/B2: 3.2873  Sterimol/B3: 4.6328
  Sterimol/B4: 9.64276  Sterimol/L: 14.3576 
 
 Surface and Volume Properties
  Accessible surface: 531.267  Positive charged surface: 306.946  Negative charged surface: 219.058  Volume: 298.625
  Hydrophobic surface: 371.619  Hydrophilic surface: 159.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.