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ENAMINE-ZINC06024976

 MMsINC code: MMs01649939
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H18N2O4S/c23-27(24,18-5-6-19-20(14-18)26-12-11-25-19)22-17-3-1-15(2-4-17)13-16-7-9-21-10-8-16/h1-10,14,22H,11-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -4.15456  SlogP: 3.24437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939276  Sterimol/B1: 2.95944  Sterimol/B2: 3.70013  Sterimol/B3: 5.17984
  Sterimol/B4: 6.18497  Sterimol/L: 17.4656 
 
 Surface and Volume Properties
  Accessible surface: 613.683  Positive charged surface: 415.361  Negative charged surface: 198.322  Volume: 340.625
  Hydrophobic surface: 496.21  Hydrophilic surface: 117.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.