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CHEMDIV-ZINC02721121

 MMsINC code: MMs00886141
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H25N3O3S2/c1-16-21(19-6-2-3-7-20(19)24-16)29-15-12-23-22(26)17-8-10-18(11-9-17)30(27,28)25-13-4-5-14-25/h2-3,6-11,24H,4-5,12-15H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=61.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -5.41598  SlogP: 3.78292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720516  Sterimol/B1: 2.45345  Sterimol/B2: 2.66387  Sterimol/B3: 6.39531
  Sterimol/B4: 6.96549  Sterimol/L: 20.2714 
 
 Surface and Volume Properties
  Accessible surface: 735.88  Positive charged surface: 443.148  Negative charged surface: 288.3  Volume: 410.625
  Hydrophobic surface: 581.616  Hydrophilic surface: 154.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.