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ENAMINE-ZINC03431790

 MMsINC code: MMs01438142
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)N(Cc1ccccc1)C(C)C
)=O
InChI:   InChI=1/C27H28N2O5S/c1-20(2)28(18-21-9-4-3-5-10-21)26(30)19-34-27(31)23-12-8-13-24(17-23)35(32,33)29-16-15-22-11-6-7-14-25(22)29/h3-14,17,20H,15-16,18-19H2,1-2H3

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Potential Energy
Epot(MMFF94)=119.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -6.1768  SlogP: 4.29837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803514  Sterimol/B1: 2.97787  Sterimol/B2: 4.02048  Sterimol/B3: 6.56933
  Sterimol/B4: 7.22426  Sterimol/L: 19.8294 
 
 Surface and Volume Properties
  Accessible surface: 781.162  Positive charged surface: 452.062  Negative charged surface: 329.099  Volume: 457.25
  Hydrophobic surface: 624.45  Hydrophilic surface: 156.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.