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OTAVA-ZINC04136646

 MMsINC code: MMs02582764
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S\C(=N/N=C/c1cc(OC)c(OCc2cc(ccc2)C)cc1)\N
InChI:   InChI=1/C17H19N3O2S/c1-12-4-3-5-14(8-12)11-22-15-7-6-13(9-16(15)21-2)10-19-20-17(18)23/h3-10H,11H2,1-2H3,(H3,18,20,23)/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -5.35801  SlogP: 3.42742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501497  Sterimol/B1: 2.30987  Sterimol/B2: 4.29414  Sterimol/B3: 6.08975
  Sterimol/B4: 7.2048  Sterimol/L: 19.0648 
 
 Surface and Volume Properties
  Accessible surface: 628.876  Positive charged surface: 405.616  Negative charged surface: 223.26  Volume: 318.875
  Hydrophobic surface: 449.451  Hydrophilic surface: 179.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.