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CHEMBLOCK-ZINC01933567

 MMsINC code: MMs00529075
Type: Neutral
Formula: C24H32N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N(CC(C)C)CC(C)C)c1NC(=O)c1ccccc1
InChI:   InChI=1/C24H32N2O2S/c1-16(2)14-26(15-17(3)4)24(28)21-19-12-8-9-13-20(19)29-23(21)25-22(27)18-10-6-5-7-11-18/h5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.598 g/mol  logS: -5.91033  SlogP: 5.63334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180687  Sterimol/B1: 2.42201  Sterimol/B2: 4.3871  Sterimol/B3: 6.97661
  Sterimol/B4: 8.78808  Sterimol/L: 15.681 
 
 Surface and Volume Properties
  Accessible surface: 671.109  Positive charged surface: 434.47  Negative charged surface: 236.639  Volume: 416.75
  Hydrophobic surface: 559.104  Hydrophilic surface: 112.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.