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ASINEX-ZINC04938924

 MMsINC code: MMs00406443
Type: Neutral
Formula: C15H12N4O2S
SMILES:   S1c2n(N=C1c1ccccc1OC)c(nn2)-c1ccoc1C
InChI:   InChI=1/C15H12N4O2S/c1-9-10(7-8-21-9)13-16-17-15-19(13)18-14(22-15)11-5-3-4-6-12(11)20-2/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -6.06364  SlogP: 3.17072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688184  Sterimol/B1: 2.37778  Sterimol/B2: 2.50997  Sterimol/B3: 4.8685
  Sterimol/B4: 5.48574  Sterimol/L: 15.5862 
 
 Surface and Volume Properties
  Accessible surface: 513.628  Positive charged surface: 263.893  Negative charged surface: 249.735  Volume: 276
  Hydrophobic surface: 432.158  Hydrophilic surface: 81.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.