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OTAVA-ZINC05485867

 MMsINC code: MMs02598350
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCC(CC1)C)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C24H27N3O2S/c1-16-8-10-26(11-9-16)21(28)13-27-15-25-23-22(24(27)29)20(14-30-23)19-7-6-17-4-2-3-5-18(17)12-19/h6-7,12,14-16H,2-5,8-11,13H2,1H3

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Potential Energy
Epot(MMFF94)=64.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -7.58532  SlogP: 4.66794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639531  Sterimol/B1: 3.60679  Sterimol/B2: 3.79926  Sterimol/B3: 4.31045
  Sterimol/B4: 8.67624  Sterimol/L: 18.6815 
 
 Surface and Volume Properties
  Accessible surface: 696.769  Positive charged surface: 474.846  Negative charged surface: 221.923  Volume: 403.75
  Hydrophobic surface: 594.315  Hydrophilic surface: 102.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.