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ENAMINE-ZINC03254119

 MMsINC code: MMs01332472
Type: Neutral
Formula: C25H22N2O4S
SMILES:   S(=O)(=O)(N1CCc2c(cccc2)C1CC(OCc1ccc(cc1)C#N)=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4S/c26-17-19-10-12-20(13-11-19)18-31-25(28)16-24-23-9-5-4-6-21(23)14-15-27(24)32(29,30)22-7-2-1-3-8-22/h1-13,24H,14-16,18H2/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=127.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.527 g/mol  logS: -5.65913  SlogP: 4.34175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10879  Sterimol/B1: 2.22551  Sterimol/B2: 3.18011  Sterimol/B3: 5.56025
  Sterimol/B4: 10.7855  Sterimol/L: 18.2026 
 
 Surface and Volume Properties
  Accessible surface: 695.204  Positive charged surface: 375.934  Negative charged surface: 319.271  Volume: 409.25
  Hydrophobic surface: 557.381  Hydrophilic surface: 137.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.