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OTAVA-ZINC05237160

 MMsINC code: MMs02590688
Type: Neutral
Formula: C23H23N3O2S
SMILES:   S\C(=N/N=C\c1cc(OC)c(OCc2ccccc2C)cc1)\Nc1ccccc1
InChI:   InChI=1/C23H23N3O2S/c1-17-8-6-7-9-19(17)16-28-21-13-12-18(14-22(21)27-2)15-24-26-23(29)25-20-10-4-3-5-11-20/h3-15H,16H2,1-2H3,(H2,25,26,29)/b24-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -7.07588  SlogP: 5.58082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019484  Sterimol/B1: 2.44309  Sterimol/B2: 3.12571  Sterimol/B3: 3.52303
  Sterimol/B4: 10.4374  Sterimol/L: 19.5078 
 
 Surface and Volume Properties
  Accessible surface: 710.222  Positive charged surface: 438.507  Negative charged surface: 271.715  Volume: 393.125
  Hydrophobic surface: 590.896  Hydrophilic surface: 119.326
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.