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OTAVA-ZINC05236308

 MMsINC code: MMs02590111
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCc1ccccc1)C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C24H23N3O2S/c1-2-17-8-10-19(11-9-17)20-15-30-23-22(20)24(29)27(16-26-23)14-21(28)25-13-12-18-6-4-3-5-7-18/h3-11,15-16H,2,12-14H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=73.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.36421  SlogP: 4.45194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470879  Sterimol/B1: 2.48163  Sterimol/B2: 3.82542  Sterimol/B3: 3.98504
  Sterimol/B4: 10.4801  Sterimol/L: 18.6208 
 
 Surface and Volume Properties
  Accessible surface: 724.849  Positive charged surface: 427.449  Negative charged surface: 297.401  Volume: 402.5
  Hydrophobic surface: 602.853  Hydrophilic surface: 121.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.