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PUBCHEM-ZINC05739168

 MMsINC code: MMs03367434
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc2c(cccc2C)c(c1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-16-7-9-19(10-8-16)28(26,27)25-13-11-24(12-14-25)21-15-18(3)20-6-4-5-17(2)22(20)23-21/h4-10,15H,11-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.17714  SlogP: 3.67096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366636  Sterimol/B1: 2.40995  Sterimol/B2: 5.14761  Sterimol/B3: 5.55403
  Sterimol/B4: 5.81785  Sterimol/L: 20.1002 
 
 Surface and Volume Properties
  Accessible surface: 655.218  Positive charged surface: 400.43  Negative charged surface: 250.54  Volume: 379.875
  Hydrophobic surface: 577.785  Hydrophilic surface: 77.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.