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ENAMINE-ZINC03431638

 MMsINC code: MMs01438031
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N(Cc1ccccc1)C)
=O
InChI:   InChI=1/C26H26N2O5S/c1-19-15-21-11-6-7-14-24(21)28(19)34(31,32)23-13-8-12-22(16-23)26(30)33-18-25(29)27(2)17-20-9-4-3-5-10-20/h3-14,16,19H,15,17-18H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=110.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -5.84959  SlogP: 3.90827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041614  Sterimol/B1: 2.56417  Sterimol/B2: 4.29522  Sterimol/B3: 4.53605
  Sterimol/B4: 7.15572  Sterimol/L: 21.6854 
 
 Surface and Volume Properties
  Accessible surface: 759.544  Positive charged surface: 446.535  Negative charged surface: 313.009  Volume: 443.875
  Hydrophobic surface: 623.727  Hydrophilic surface: 135.817
 
 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.