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IBS-ZINC02099098

 MMsINC code: MMs01784478
Type: Neutral
Formula: C25H27NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1cc(cc2OC(=O)C3=C(c12)CCC3)C)=O)c1ccc
(cc1)C
InChI:   InChI=1/C25H27NO6S/c1-14(2)23(26-33(29,30)17-10-8-15(3)9-11-17)25(28)32-21-13-16(4)12-20-22(21)18-6-5-7-19(18)24(27)31-20/h8-14,23,26H,5-7H2,1-4H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=102.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -7.1886  SlogP: 4.06844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115361  Sterimol/B1: 2.90343  Sterimol/B2: 5.4053  Sterimol/B3: 5.60089
  Sterimol/B4: 7.96572  Sterimol/L: 16.398 
 
 Surface and Volume Properties
  Accessible surface: 661.163  Positive charged surface: 382.845  Negative charged surface: 278.318  Volume: 429.75
  Hydrophobic surface: 478.888  Hydrophilic surface: 182.275
 
 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.