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ENAMINE-ZINC03336304

 MMsINC code: MMs01380024
Type: Neutral
Formula: C20H22N2O7S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(OCC(=O)Nc2ccc(OC)cc2)=O)c(O)cc1
InChI:   InChI=1/C20H22N2O7S/c1-28-15-6-4-14(5-7-15)21-19(24)13-29-20(25)17-12-16(8-9-18(17)23)30(26,27)22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.469 g/mol  logS: -3.91741  SlogP: 1.9808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491774  Sterimol/B1: 3.67609  Sterimol/B2: 3.82357  Sterimol/B3: 4.2065
  Sterimol/B4: 8.56895  Sterimol/L: 18.6648 
 
 Surface and Volume Properties
  Accessible surface: 713.077  Positive charged surface: 473.04  Negative charged surface: 240.037  Volume: 380
  Hydrophobic surface: 523.27  Hydrophilic surface: 189.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.