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IBS-ZINC04070562

 MMsINC code: MMs01878237
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1cc(nc1C)-c1cncnc1-c1ccc(OC)c(OC)c1O
InChI:   InChI=1/C16H15N3O3S/c1-9-19-12(7-23-9)11-6-17-8-18-14(11)10-4-5-13(21-2)16(22-3)15(10)20/h4-8,20H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -3.67883  SlogP: 3.29832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276805  Sterimol/B1: 2.97769  Sterimol/B2: 3.09021  Sterimol/B3: 5.75328
  Sterimol/B4: 7.82159  Sterimol/L: 13.3847 
 
 Surface and Volume Properties
  Accessible surface: 517.32  Positive charged surface: 363.895  Negative charged surface: 152.214  Volume: 298.75
  Hydrophobic surface: 408.047  Hydrophilic surface: 109.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.