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ENAMINE-ZINC03426804

 MMsINC code: MMs01435049
Type: Neutral
Formula: C27H30N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=
O
InChI:   InChI=1/C27H30N2O5S/c1-4-29(5-2)35(32,33)24-18-23(17-16-20(24)3)27(31)34-19-25(30)28-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,26H,4-5,19H2,1-3H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=94.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.612 g/mol  logS: -6.20343  SlogP: 4.18362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083077  Sterimol/B1: 2.84171  Sterimol/B2: 4.7784  Sterimol/B3: 6.13069
  Sterimol/B4: 6.93693  Sterimol/L: 19.5761 
 
 Surface and Volume Properties
  Accessible surface: 815.055  Positive charged surface: 473.688  Negative charged surface: 341.367  Volume: 472.25
  Hydrophobic surface: 660.979  Hydrophilic surface: 154.076
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.