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ENAMINE-ZINC03520976

 MMsINC code: MMs01488879
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(OC(=O)c2ccccc2OCc2ccccc2)C)cc1
InChI:   InChI=1/C23H22N2O6S/c1-16(22(26)25-18-11-13-19(14-12-18)32(24,28)29)31-23(27)20-9-5-6-10-21(20)30-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,26)(H2,24,28,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -6.13514  SlogP: 3.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507303  Sterimol/B1: 2.00505  Sterimol/B2: 5.82564  Sterimol/B3: 6.64225
  Sterimol/B4: 7.21482  Sterimol/L: 20.6203 
 
 Surface and Volume Properties
  Accessible surface: 760.794  Positive charged surface: 419.892  Negative charged surface: 340.902  Volume: 407.75
  Hydrophobic surface: 544.675  Hydrophilic surface: 216.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01488880
ENAMINE-ZINC03520976