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OTAVA-ZINC01971143

 MMsINC code: MMs02574456
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC1CCCCC1)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H23N3O2S/c28-21(26-19-8-2-1-3-9-19)13-27-15-25-23-22(24(27)29)20(14-30-23)18-11-10-16-6-4-5-7-17(16)12-18/h4-7,10-12,14-15,19H,1-3,8-9,13H2,(H,26,28)

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Potential Energy
Epot(MMFF94)=67.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.89472  SlogP: 5.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466365  Sterimol/B1: 2.48093  Sterimol/B2: 3.53602  Sterimol/B3: 3.8446
  Sterimol/B4: 10.0573  Sterimol/L: 18.7969 
 
 Surface and Volume Properties
  Accessible surface: 690.684  Positive charged surface: 415.339  Negative charged surface: 264.273  Volume: 392.875
  Hydrophobic surface: 600.77  Hydrophilic surface: 89.914
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.