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PUBCHEM-ZINC05838704

 MMsINC code: MMs03409482
Type: Neutral
Formula: C24H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCC2)c1NC(=O)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C24H30N2O2S/c1-24(2,3)17-11-12-18-19(15-17)29-22(20(18)23(28)26-13-7-8-14-26)25-21(27)16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,25,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=111.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -7.06209  SlogP: 5.38734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646284  Sterimol/B1: 3.82042  Sterimol/B2: 4.36301  Sterimol/B3: 5.89853
  Sterimol/B4: 6.8813  Sterimol/L: 18.5679 
 
 Surface and Volume Properties
  Accessible surface: 678.61  Positive charged surface: 431.013  Negative charged surface: 247.597  Volume: 408.75
  Hydrophobic surface: 569.527  Hydrophilic surface: 109.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.