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OTAVA-ZINC05032318

 MMsINC code: MMs02588205
Type: Neutral
Formula: C17H14N4O2S
SMILES:   S1c2n(N=C1\C=C\c1occc1)c(nn2)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H14N4O2S/c1-22-13-6-4-12(5-7-13)11-15-18-19-17-21(15)20-16(24-17)9-8-14-3-2-10-23-14/h2-10H,11H2,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.391 g/mol  logS: -5.35808  SlogP: 3.45117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467396  Sterimol/B1: 2.42282  Sterimol/B2: 2.63146  Sterimol/B3: 4.7459
  Sterimol/B4: 7.64678  Sterimol/L: 18.56 
 
 Surface and Volume Properties
  Accessible surface: 594.808  Positive charged surface: 319.699  Negative charged surface: 275.109  Volume: 308.375
  Hydrophobic surface: 498.726  Hydrophilic surface: 96.082
 
 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.