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IBS-ZINC02094022

 MMsINC code: MMs01783018
Type: Neutral
Formula: C31H25NO7S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1)=O)c1ccccc
1)c1ccc(cc1)C
InChI:   InChI=1/C31H25NO7S/c1-20-8-15-25(16-9-20)40(35,36)32-30(22-6-4-3-5-7-22)31(34)38-24-14-17-26-27(19-29(33)39-28(26)18-24)21-10-12-23(37-2)13-11-21/h3-19,30,32H,1-2H3/t30-/m0/s1

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Potential Energy
Epot(MMFF94)=139.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.607 g/mol  logS: -8.81917  SlogP: 4.89231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700634  Sterimol/B1: 2.16009  Sterimol/B2: 3.54162  Sterimol/B3: 5.54221
  Sterimol/B4: 13.0721  Sterimol/L: 18.1856 
 
 Surface and Volume Properties
  Accessible surface: 860.588  Positive charged surface: 475.494  Negative charged surface: 385.095  Volume: 502.625
  Hydrophobic surface: 692.751  Hydrophilic surface: 167.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.