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CHEMDIV-ZINC01898219

 MMsINC code: MMs00869260
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C16H16N4O3S2/c1-10-2-7-13-14(8-10)20-16(19-13)24-9-15(21)18-11-3-5-12(6-4-11)25(17,22)23/h2-8H,9H2,1H3,(H,18,21)(H,19,20)(H2,17,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -6.12468  SlogP: 2.24952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113013  Sterimol/B1: 3.07868  Sterimol/B2: 3.2969  Sterimol/B3: 3.83782
  Sterimol/B4: 4.10372  Sterimol/L: 21.5904 
 
 Surface and Volume Properties
  Accessible surface: 630.978  Positive charged surface: 345.817  Negative charged surface: 285.161  Volume: 319.625
  Hydrophobic surface: 369.726  Hydrophilic surface: 261.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00869261
CHEMDIV-ZINC01898219