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OTAVA-ZINC05237208

 MMsINC code: MMs02590723
Type: Neutral
Formula: C23H23N3O2S
SMILES:   S\C(=N/N=C/c1cc(OC)c(OCc2ccc(cc2)C)cc1)\Nc1ccccc1
InChI:   InChI=1/C23H23N3O2S/c1-17-8-10-18(11-9-17)16-28-21-13-12-19(14-22(21)27-2)15-24-26-23(29)25-20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H2,25,26,29)/b24-15+

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Potential Energy
Epot(MMFF94)=126.065 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: 0.0202319  Sterimol/B1: 3.60954  Sterimol/B2: 3.62404  Sterimol/B3: 5.63128
  Sterimol/B4: 6.37326  Sterimol/L: 22.9935 
 
 Surface and Volume Properties
  Accessible surface: 752.782  Positive charged surface: 464.52  Negative charged surface: 288.262  Volume: 397.25
  Hydrophobic surface: 632.57  Hydrophilic surface: 120.212
 
 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.