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IBS-ZINC02197338

 MMsINC code: MMs01799287
Type: Neutral
Formula: C26H27NO5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO5S/c1-4-31-23(28)21-19-15-25(2,3)32-16-20(19)33-22(21)27-24(29)26(30,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,30H,4,15-16H2,1-3H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=159.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.57 g/mol  logS: -6.70159  SlogP: 5.22857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181788  Sterimol/B1: 2.56617  Sterimol/B2: 3.61046  Sterimol/B3: 7.89779
  Sterimol/B4: 9.84452  Sterimol/L: 16.6989 
 
 Surface and Volume Properties
  Accessible surface: 762.814  Positive charged surface: 459.89  Negative charged surface: 302.924  Volume: 438.375
  Hydrophobic surface: 612.659  Hydrophilic surface: 150.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.