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ENAMINE-ZINC03325638

 MMsINC code: MMs01372963
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OC(C(=O)Nc1cc(OC)ccc1)c1ccccc1)=O
InChI:   InChI=1/C23H22N2O6S/c1-24-32(28,29)20-13-6-10-17(14-20)23(27)31-21(16-8-4-3-5-9-16)22(26)25-18-11-7-12-19(15-18)30-2/h3-15,21,24H,1-2H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -5.4193  SlogP: 3.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968354  Sterimol/B1: 2.36805  Sterimol/B2: 2.51261  Sterimol/B3: 6.99357
  Sterimol/B4: 10.2356  Sterimol/L: 20.0858 
 
 Surface and Volume Properties
  Accessible surface: 743.976  Positive charged surface: 448.169  Negative charged surface: 295.807  Volume: 410.25
  Hydrophobic surface: 583.878  Hydrophilic surface: 160.098
 
 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: no related molecules available.