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ENAMINE-ZINC05120105

 MMsINC code: MMs01589365
Type: Neutral
Formula: C20H23NO4S
SMILES:   S(=O)(=O)(N(C(C)C1CC1)Cc1ccccc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H23NO4S/c1-15(17-7-8-17)21(14-16-5-3-2-4-6-16)26(22,23)18-9-10-19-20(13-18)25-12-11-24-19/h2-6,9-10,13,15,17H,7-8,11-12,14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -4.27186  SlogP: 3.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636649  Sterimol/B1: 2.38631  Sterimol/B2: 3.27885  Sterimol/B3: 5.16732
  Sterimol/B4: 7.15528  Sterimol/L: 16.9347 
 
 Surface and Volume Properties
  Accessible surface: 584.244  Positive charged surface: 358.089  Negative charged surface: 226.155  Volume: 347.875
  Hydrophobic surface: 464.127  Hydrophilic surface: 120.117
 
 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.