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OTAVA-ZINC05263691

 MMsINC code: MMs02591885
Type: Neutral
Formula: C24H29N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(CC)C1CCCCC1)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H29N3O2S/c1-4-27(19-8-6-5-7-9-19)21(28)13-26-15-25-23-22(24(26)29)20(14-30-23)18-11-10-16(2)17(3)12-18/h10-12,14-15,19H,4-9,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -7.1859  SlogP: 5.32874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191853  Sterimol/B1: 2.53628  Sterimol/B2: 4.64248  Sterimol/B3: 6.74177
  Sterimol/B4: 7.8049  Sterimol/L: 15.7451 
 
 Surface and Volume Properties
  Accessible surface: 705.057  Positive charged surface: 455.336  Negative charged surface: 249.721  Volume: 414.75
  Hydrophobic surface: 622.236  Hydrophilic surface: 82.821
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.