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IFLAB-ZINC05143362

 MMsINC code: MMs02070157
Type: Neutral
Formula: C19H16N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(cc1)-c1ccc(-n2nccc2)cc1)C
InChI:   InChI=1/C19H16N6OS2/c1-13-11-28-19(21-13)22-17(26)12-27-18-8-7-16(23-24-18)14-3-5-15(6-4-14)25-10-2-9-20-25/h2-11H,12H2,1H3,(H,21,22,26)

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Potential Energy
Epot(MMFF94)=103.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.51 g/mol  logS: -5.7825  SlogP: 3.82502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00168639  Sterimol/B1: 2.37654  Sterimol/B2: 2.51222  Sterimol/B3: 2.78825
  Sterimol/B4: 6.98791  Sterimol/L: 24.5101 
 
 Surface and Volume Properties
  Accessible surface: 685.081  Positive charged surface: 352.575  Negative charged surface: 327.196  Volume: 364.375
  Hydrophobic surface: 503.617  Hydrophilic surface: 181.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.