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OTAVA-ZINC00627925

 MMsINC code: MMs02555498
Type: Neutral
Formula: C25H23NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1cc2OC(=O)c3c(-c2cc1)cccc3)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H23NO6S/c1-15(2)23(26-33(29,30)18-11-8-16(3)9-12-18)25(28)31-17-10-13-20-19-6-4-5-7-21(19)24(27)32-22(20)14-17/h4-15,23,26H,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.526 g/mol  logS: -7.87471  SlogP: 4.10312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050372  Sterimol/B1: 2.74816  Sterimol/B2: 3.74168  Sterimol/B3: 5.6062
  Sterimol/B4: 6.06654  Sterimol/L: 21.9884 
 
 Surface and Volume Properties
  Accessible surface: 711.525  Positive charged surface: 360.951  Negative charged surface: 340.803  Volume: 419
  Hydrophobic surface: 517.384  Hydrophilic surface: 194.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.