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ENAMINE-ZINC02657028

 MMsINC code: MMs01279675
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)Nc1ccc(cc1)C(C)(C
)C)=O
InChI:   InChI=1/C27H28N2O5S/c1-27(2,3)21-11-13-22(14-12-21)28-25(30)18-34-26(31)20-8-6-9-23(17-20)35(32,33)29-16-15-19-7-4-5-10-24(19)29/h4-14,17H,15-16,18H2,1-3H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=133.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -7.70391  SlogP: 4.53097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394463  Sterimol/B1: 3.38453  Sterimol/B2: 4.04611  Sterimol/B3: 5.06457
  Sterimol/B4: 5.64013  Sterimol/L: 23.2634 
 
 Surface and Volume Properties
  Accessible surface: 801.739  Positive charged surface: 474.178  Negative charged surface: 327.561  Volume: 462.875
  Hydrophobic surface: 613.462  Hydrophilic surface: 188.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.