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PUBCHEM-ZINC06017262

 MMsINC code: MMs03493294
Type: Neutral
Formula: C25H20N4OS2
SMILES:   s1cc(nc1N(Cc1ccccc1)C(=O)CSc1[nH]c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C25H20N4OS2/c30-23(17-31-24-26-20-13-7-8-14-21(20)27-24)29(15-18-9-3-1-4-10-18)25-28-22(16-32-25)19-11-5-2-6-12-19/h1-14,16H,15,17H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=100.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.594 g/mol  logS: -8.95261  SlogP: 6.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399665  Sterimol/B1: 2.23283  Sterimol/B2: 2.25787  Sterimol/B3: 5.43902
  Sterimol/B4: 10.4464  Sterimol/L: 20.7703 
 
 Surface and Volume Properties
  Accessible surface: 732.721  Positive charged surface: 377.388  Negative charged surface: 355.333  Volume: 422.75
  Hydrophobic surface: 605.401  Hydrophilic surface: 127.32
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.