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IBS-ZINC02148605

 MMsINC code: MMs01795465
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NCCCCCC(Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H29NO6S/c1-16-9-11-20(12-10-16)33(29,30)26-13-7-5-6-8-23(27)31-21-14-17(2)15-22-24(21)18(3)19(4)25(28)32-22/h9-12,14-15,26H,5-8,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=99.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -6.5319  SlogP: 4.46014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461455  Sterimol/B1: 2.44827  Sterimol/B2: 4.46728  Sterimol/B3: 6.71662
  Sterimol/B4: 7.48159  Sterimol/L: 21.6403 
 
 Surface and Volume Properties
  Accessible surface: 787.933  Positive charged surface: 468.081  Negative charged surface: 319.851  Volume: 440.125
  Hydrophobic surface: 619.323  Hydrophilic surface: 168.61
 
 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.