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PUBCHEM-ZINC00753074

 MMsINC code: MMs02737478
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1cc(nc1Nc1cc(C)c(cc1)C)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C21H23N3O2S2/c1-15-5-8-18(13-16(15)2)22-21-23-20(14-27-21)17-6-9-19(10-7-17)28(25,26)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.28553  SlogP: 4.95504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462183  Sterimol/B1: 2.73768  Sterimol/B2: 3.93791  Sterimol/B3: 5.00411
  Sterimol/B4: 5.42154  Sterimol/L: 20.7621 
 
 Surface and Volume Properties
  Accessible surface: 683.502  Positive charged surface: 403.954  Negative charged surface: 279.547  Volume: 382.625
  Hydrophobic surface: 584.586  Hydrophilic surface: 98.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.