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IBS-ZINC00627448

 MMsINC code: MMs01755713
Type: Neutral
Formula: C25H27NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H27NO6S/c1-4-16(3)23(26-33(29,30)18-11-8-15(2)9-12-18)25(28)31-17-10-13-20-19-6-5-7-21(19)24(27)32-22(20)14-17/h8-14,16,23,26H,4-7H2,1-3H3/t16-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=102.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -7.2299  SlogP: 4.15012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663433  Sterimol/B1: 2.02599  Sterimol/B2: 4.23157  Sterimol/B3: 4.32369
  Sterimol/B4: 11.8517  Sterimol/L: 17.5523 
 
 Surface and Volume Properties
  Accessible surface: 737.217  Positive charged surface: 423.507  Negative charged surface: 313.71  Volume: 430.375
  Hydrophobic surface: 549.484  Hydrophilic surface: 187.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.