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PUBCHEM-ZINC06177704

 MMsINC code: MMs03583355
Type: Neutral
Formula: C22H21N5OS2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(N(C)C)cc2)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C22H21N5OS2/c1-14-19(30-22(23-14)26-20(28)15-7-5-4-6-8-15)18-13-29-21(25-18)24-16-9-11-17(12-10-16)27(2)3/h4-13H,1-3H3,(H,24,25)(H,23,26,28)

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Potential Energy
Epot(MMFF94)=120.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.576 g/mol  logS: -6.52271  SlogP: 5.63692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739234  Sterimol/B1: 2.32402  Sterimol/B2: 2.7875  Sterimol/B3: 3.44701
  Sterimol/B4: 6.21284  Sterimol/L: 24.8149 
 
 Surface and Volume Properties
  Accessible surface: 719.378  Positive charged surface: 442.925  Negative charged surface: 276.452  Volume: 403.5
  Hydrophobic surface: 621.774  Hydrophilic surface: 97.604
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.