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IBS-ZINC02147801

 MMsINC code: MMs01795317
Type: Neutral
Formula: C23H25NO6S
SMILES:   S(=O)(=O)(NCCCC(Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO6S/c1-14-7-9-18(10-8-14)31(27,28)24-11-5-6-21(25)29-19-12-15(2)13-20-22(19)16(3)17(4)23(26)30-20/h7-10,12-13,24H,5-6,11H2,1-4H3

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Potential Energy
Epot(MMFF94)=97.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -6.12836  SlogP: 3.67994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055592  Sterimol/B1: 2.48889  Sterimol/B2: 4.83449  Sterimol/B3: 6.60245
  Sterimol/B4: 7.11543  Sterimol/L: 19.7769 
 
 Surface and Volume Properties
  Accessible surface: 725.1  Positive charged surface: 412.21  Negative charged surface: 312.891  Volume: 405.25
  Hydrophobic surface: 556.778  Hydrophilic surface: 168.322
 
 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.