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IBS-ZINC02093992

 MMsINC code: MMs01783014
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1c2c(OC(=O)C=C2CC)cc(c1)C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H29NO6S/c1-6-17(5)24(26-33(29,30)19-10-8-15(3)9-11-19)25(28)32-21-13-16(4)12-20-23(21)18(7-2)14-22(27)31-20/h8-14,17,24,26H,6-7H2,1-5H3/t17-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.78891  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407157  Sterimol/B1: 2.34822  Sterimol/B2: 5.11405  Sterimol/B3: 7.97004
  Sterimol/B4: 8.08602  Sterimol/L: 14.8048 
 
 Surface and Volume Properties
  Accessible surface: 702.588  Positive charged surface: 403.207  Negative charged surface: 299.38  Volume: 438
  Hydrophobic surface: 519.715  Hydrophilic surface: 182.873
 
 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.