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PHARMEK-ZINC01870928

 MMsINC code: MMs02623540
Type: Neutral
Formula: C28H41NO2S
SMILES:   S(Cc1ccccc1)CC(=O)NC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C28H41NO2S/c1-27-14-12-21(30)16-20(27)8-9-22-23-10-11-25(28(23,2)15-13-24(22)27)29-26(31)18-32-17-19-6-4-3-5-7-19/h3-7,20-25,30H,8-18H2,1-2H3,(H,29,31)/t20-,21-,22+,23+,24-,25-,27+,28-/m0/s1

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Potential Energy
Epot(MMFF94)=147.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.707 g/mol  logS: -7.78731  SlogP: 6.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053895  Sterimol/B1: 2.82357  Sterimol/B2: 3.55636  Sterimol/B3: 4.92438
  Sterimol/B4: 7.32884  Sterimol/L: 22.1153 
 
 Surface and Volume Properties
  Accessible surface: 745.685  Positive charged surface: 517.818  Negative charged surface: 227.867  Volume: 463.75
  Hydrophobic surface: 600.605  Hydrophilic surface: 145.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.