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ENAMINE-ZINC03214267

 MMsINC code: MMs01308798
Type: Neutral
Formula: C26H24N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N1CCc2c1cccc2)
=O
InChI:   InChI=1/C26H24N2O5S/c1-18-15-20-8-3-5-12-24(20)28(18)34(31,32)22-10-6-9-21(16-22)26(30)33-17-25(29)27-14-13-19-7-2-4-11-23(19)27/h2-12,16,18H,13-15,17H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=134.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -6.08942  SlogP: 3.57254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455632  Sterimol/B1: 2.90549  Sterimol/B2: 3.96375  Sterimol/B3: 4.87019
  Sterimol/B4: 7.58797  Sterimol/L: 20.7431 
 
 Surface and Volume Properties
  Accessible surface: 727.833  Positive charged surface: 418.292  Negative charged surface: 309.542  Volume: 433
  Hydrophobic surface: 589.685  Hydrophilic surface: 138.148
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.