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ENAMINE-ZINC05120229

 MMsINC code: MMs01589449
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C20H26N2O3S/c1-15-12-16(2)20(17(3)13-15)26(23,24)22-10-8-21(9-11-22)18-6-5-7-19(14-18)25-4/h5-7,12-14H,8-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.01427  SlogP: 3.13136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515782  Sterimol/B1: 2.52059  Sterimol/B2: 4.07403  Sterimol/B3: 5.30339
  Sterimol/B4: 5.97664  Sterimol/L: 18.8001 
 
 Surface and Volume Properties
  Accessible surface: 618.058  Positive charged surface: 414.05  Negative charged surface: 204.009  Volume: 357.625
  Hydrophobic surface: 554.636  Hydrophilic surface: 63.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.