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ENAMINE-ZINC03544836

 MMsINC code: MMs01500203
Type: Neutral
Formula: C22H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(OC(C(=O)N2CCc3c2cccc3)C)=O)c1NC(=O)C
InChI:   InChI=1/C22H24N2O4S/c1-13(21(26)24-12-11-15-7-3-5-9-17(15)24)28-22(27)19-16-8-4-6-10-18(16)29-20(19)23-14(2)25/h3,5,7,9,13H,4,6,8,10-12H2,1-2H3,(H,23,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=102.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.4314  SlogP: 3.71981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780854  Sterimol/B1: 3.5354  Sterimol/B2: 4.15823  Sterimol/B3: 4.75885
  Sterimol/B4: 8.70601  Sterimol/L: 16.8539 
 
 Surface and Volume Properties
  Accessible surface: 684.062  Positive charged surface: 426.867  Negative charged surface: 257.195  Volume: 383.875
  Hydrophobic surface: 577.937  Hydrophilic surface: 106.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.