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NCID-ZINC01605378

 MMsINC code: MMs02257594
Type: Neutral
Formula: C16H14N4O3S2
SMILES:   s1c(S(=O)(=O)c2ccc(N)cc2)cnc1NC(=O)c1ccc(N)cc1
InChI:   InChI=1/C16H14N4O3S2/c17-11-3-1-10(2-4-11)15(21)20-16-19-9-14(24-16)25(22,23)13-7-5-12(18)6-8-13/h1-9H,17-18H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.445 g/mol  logS: -4.54381  SlogP: 2.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622627  Sterimol/B1: 2.53356  Sterimol/B2: 4.29807  Sterimol/B3: 5.07857
  Sterimol/B4: 5.80639  Sterimol/L: 18.648 
 
 Surface and Volume Properties
  Accessible surface: 596.381  Positive charged surface: 321.321  Negative charged surface: 275.059  Volume: 313.5
  Hydrophobic surface: 353.052  Hydrophilic surface: 243.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.