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OTAVA-ZINC01933566

 MMsINC code: MMs02569353
Type: Neutral
Formula: C24H32N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N(CCCC)CCCC)c1NC(=O)c1ccccc1
InChI:   InChI=1/C24H32N2O2S/c1-3-5-16-26(17-6-4-2)24(28)21-19-14-10-11-15-20(19)29-23(21)25-22(27)18-12-8-7-9-13-18/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.598 g/mol  logS: -6.53723  SlogP: 5.92154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205875  Sterimol/B1: 2.51535  Sterimol/B2: 5.80778  Sterimol/B3: 7.5322
  Sterimol/B4: 7.73629  Sterimol/L: 16.1755 
 
 Surface and Volume Properties
  Accessible surface: 696.697  Positive charged surface: 469.427  Negative charged surface: 227.27  Volume: 420.875
  Hydrophobic surface: 606.312  Hydrophilic surface: 90.385
 
 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.