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IBS-ZINC02148561

 MMsINC code: MMs01795454
Type: Neutral
Formula: C31H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2c2ccccc2)c1C)=O)c1ccccc1)c
1ccc(cc1)C
InChI:   InChI=1/C31H25NO6S/c1-20-13-15-24(16-14-20)39(35,36)32-29(23-11-7-4-8-12-23)31(34)37-27-18-17-25-26(22-9-5-3-6-10-22)19-28(33)38-30(25)21(27)2/h3-19,29,32H,1-2H3/t29-/m0/s1

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Potential Energy
Epot(MMFF94)=129.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.608 g/mol  logS: -8.92926  SlogP: 5.19213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869906  Sterimol/B1: 2.04771  Sterimol/B2: 3.81927  Sterimol/B3: 5.37188
  Sterimol/B4: 13.0579  Sterimol/L: 16.7748 
 
 Surface and Volume Properties
  Accessible surface: 822.394  Positive charged surface: 433.847  Negative charged surface: 388.547  Volume: 495.875
  Hydrophobic surface: 673.784  Hydrophilic surface: 148.61
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.