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ENAMINE-ZINC03431693

 MMsINC code: MMs01438072
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N(CC)c1ccccc1)
=O
InChI:   InChI=1/C26H26N2O5S/c1-3-27(22-12-5-4-6-13-22)25(29)18-33-26(30)21-11-9-14-23(17-21)34(31,32)28-19(2)16-20-10-7-8-15-24(20)28/h4-15,17,19H,3,16,18H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=130.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -6.23276  SlogP: 4.03637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609578  Sterimol/B1: 2.83817  Sterimol/B2: 3.85033  Sterimol/B3: 6.23521
  Sterimol/B4: 7.84682  Sterimol/L: 20.4545 
 
 Surface and Volume Properties
  Accessible surface: 759.192  Positive charged surface: 427.033  Negative charged surface: 332.159  Volume: 446.625
  Hydrophobic surface: 602.106  Hydrophilic surface: 157.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.