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ASINEX-ZINC01367249

 MMsINC code: MMs00249386
Type: Ionized
Formula: C15H14N3O4S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)cc1
InChI:   InChI=1/C15H14N3O4S2/c1-10-7-14-15(8-11(10)2)18(9-17-14)24(21,22)13-5-3-12(4-6-13)23(16,19)20/h3-9H,1-2H3,(H-,16,19,20)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -4.94438  SlogP: 1.86174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168545  Sterimol/B1: 2.95932  Sterimol/B2: 3.306  Sterimol/B3: 5.38319
  Sterimol/B4: 7.15831  Sterimol/L: 14.9078 
 
 Surface and Volume Properties
  Accessible surface: 551.44  Positive charged surface: 244.994  Negative charged surface: 306.446  Volume: 304.625
  Hydrophobic surface: 356.911  Hydrophilic surface: 194.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs00249385
ASINEX-ZINC01367249