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CHEMDIV-ZINC04918937

 MMsINC code: MMs00967086
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NCc3cccnc3)ccc2nc1C
InChI:   InChI=1/C16H16N4O3S2/c1-11-20-14-5-4-13(7-15(14)24-11)25(22,23)19-10-16(21)18-9-12-3-2-6-17-8-12/h2-8,19H,9-10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -2.58259  SlogP: 1.86082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564098  Sterimol/B1: 2.33234  Sterimol/B2: 3.7478  Sterimol/B3: 4.07276
  Sterimol/B4: 9.59677  Sterimol/L: 17.002 
 
 Surface and Volume Properties
  Accessible surface: 629.877  Positive charged surface: 366.021  Negative charged surface: 263.856  Volume: 323.625
  Hydrophobic surface: 449.034  Hydrophilic surface: 180.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.