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IBS-ZINC04650173

 MMsINC code: MMs01887739
Type: Neutral
Formula: C16H12N4O3S2
SMILES:   S1c2cc(S(=O)(=O)C)ccc2N2C1=NC(=O)/C(=C\c1[nH]ccc1)/C2=N
InChI:   InChI=1/C16H12N4O3S2/c1-25(22,23)10-4-5-12-13(8-10)24-16-19-15(21)11(14(17)20(12)16)7-9-3-2-6-18-9/h2-8,17-18H,1H3/b11-7+,17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.429 g/mol  logS: -4.3506  SlogP: 2.28737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463644  Sterimol/B1: 2.2441  Sterimol/B2: 3.88701  Sterimol/B3: 4.54931
  Sterimol/B4: 6.79834  Sterimol/L: 15.3947 
 
 Surface and Volume Properties
  Accessible surface: 550.235  Positive charged surface: 237.044  Negative charged surface: 313.191  Volume: 303.375
  Hydrophobic surface: 305.78  Hydrophilic surface: 244.455
 
 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.