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ENAMINE-ZINC00990976

 MMsINC code: MMs01237132
Type: Neutral
Formula: C23H21N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1
InChI:   InChI=1/C23H21N3O3S2/c24-14-20-19-11-4-5-12-21(19)30-23(20)26-22(27)17-9-6-10-18(13-17)31(28,29)25-15-16-7-2-1-3-8-16/h1-3,6-10,13,25H,4-5,11-12,15H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=63.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.571 g/mol  logS: -6.3655  SlogP: 4.49572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555101  Sterimol/B1: 2.12351  Sterimol/B2: 3.37213  Sterimol/B3: 5.94345
  Sterimol/B4: 8.94725  Sterimol/L: 19.9886 
 
 Surface and Volume Properties
  Accessible surface: 731.627  Positive charged surface: 399.252  Negative charged surface: 332.375  Volume: 405.25
  Hydrophobic surface: 551.169  Hydrophilic surface: 180.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.