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ENAMINE-ZINC03215184

 MMsINC code: MMs01309381
Type: Neutral
Formula: C26H27N3O4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C26H27N3O4S/c1-19-17-20-7-2-4-11-24(20)29(19)34(31,32)22-9-6-8-21(18-22)26(30)27-23-10-3-5-12-25(23)28-13-15-33-16-14-28/h2-12,18-19H,13-17H2,1H3,(H,27,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.585 g/mol  logS: -5.82226  SlogP: 3.91537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559838  Sterimol/B1: 3.79543  Sterimol/B2: 3.91316  Sterimol/B3: 4.73303
  Sterimol/B4: 7.07416  Sterimol/L: 18.0351 
 
 Surface and Volume Properties
  Accessible surface: 729.576  Positive charged surface: 454.542  Negative charged surface: 275.033  Volume: 442.375
  Hydrophobic surface: 610.029  Hydrophilic surface: 119.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.