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ENAMINE-ZINC03226742

 MMsINC code: MMs01316540
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(CC)C)=
O
InChI:   InChI=1/C27H28N2O5S/c1-3-19(2)23-12-5-6-13-24(23)28-26(30)18-34-27(31)21-10-8-11-22(17-21)35(32,33)29-16-15-20-9-4-7-14-25(20)29/h4-14,17,19H,3,15-16,18H2,1-2H3,(H,28,30)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=128.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -7.39046  SlogP: 4.74697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406783  Sterimol/B1: 2.0239  Sterimol/B2: 4.01315  Sterimol/B3: 4.90127
  Sterimol/B4: 8.64819  Sterimol/L: 21.59 
 
 Surface and Volume Properties
  Accessible surface: 804.949  Positive charged surface: 473.312  Negative charged surface: 331.637  Volume: 458.625
  Hydrophobic surface: 636.804  Hydrophilic surface: 168.145
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.