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IBS-ZINC02150729

 MMsINC code: MMs01795835
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NCCCC(Oc1ccc2c(OC(=O)C=C2CCCC)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO6S/c1-4-5-7-19-16-24(28)32-25-18(3)22(14-13-21(19)25)31-23(27)8-6-15-26-33(29,30)20-11-9-17(2)10-12-20/h9-14,16,26H,4-8,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.34362  SlogP: 4.46014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038646  Sterimol/B1: 2.51241  Sterimol/B2: 3.6233  Sterimol/B3: 6.24863
  Sterimol/B4: 7.59174  Sterimol/L: 23.8385 
 
 Surface and Volume Properties
  Accessible surface: 797.071  Positive charged surface: 480.074  Negative charged surface: 316.997  Volume: 441.25
  Hydrophobic surface: 603.378  Hydrophilic surface: 193.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.