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OTAVA-ZINC05550402

 MMsINC code: MMs02600147
Type: Neutral
Formula: C24H29N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(CCC)CCC)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C24H29N3O2S/c1-3-11-26(12-4-2)21(28)14-27-16-25-23-22(24(27)29)20(15-30-23)19-10-9-17-7-5-6-8-18(17)13-19/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -7.37391  SlogP: 5.05804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153921  Sterimol/B1: 2.29963  Sterimol/B2: 2.35571  Sterimol/B3: 8.15015
  Sterimol/B4: 10.2077  Sterimol/L: 17.1732 
 
 Surface and Volume Properties
  Accessible surface: 723.609  Positive charged surface: 478.982  Negative charged surface: 244.627  Volume: 419.125
  Hydrophobic surface: 604.129  Hydrophilic surface: 119.48
 
 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.