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IBS-ZINC02157993

 MMsINC code: MMs01797157
Type: Neutral
Formula: C25H27NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H27NO6S/c1-14(2)22(26-33(29,30)17-10-8-15(3)9-11-17)25(28)31-21-13-12-19-18-6-5-7-20(18)24(27)32-23(19)16(21)4/h8-14,22,26H,5-7H2,1-4H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=105.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -6.87515  SlogP: 4.06844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505904  Sterimol/B1: 2.72089  Sterimol/B2: 3.60999  Sterimol/B3: 5.55341
  Sterimol/B4: 5.92927  Sterimol/L: 21.1964 
 
 Surface and Volume Properties
  Accessible surface: 721.016  Positive charged surface: 418.427  Negative charged surface: 302.59  Volume: 430.5
  Hydrophobic surface: 540.329  Hydrophilic surface: 180.687
 
 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: 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.