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ASINEX-ZINC00850346

 MMsINC code: MMs00192159
Type: Ionized
Formula: C17H19N4O4S-
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C17H20N4O4S/c1-21(2)20-18-14-8-10-15(11-9-14)26(24,25)19-16(17(22)23)12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,22,23)/p-1/b20-18+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.429 g/mol  logS: -3.15033  SlogP: 0.88637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108352  Sterimol/B1: 3.86705  Sterimol/B2: 3.93814  Sterimol/B3: 4.28656
  Sterimol/B4: 5.77136  Sterimol/L: 15.8143 
 
 Surface and Volume Properties
  Accessible surface: 562.948  Positive charged surface: 344.268  Negative charged surface: 218.68  Volume: 341.25
  Hydrophobic surface: 413.358  Hydrophilic surface: 149.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00192158
ASINEX-ZINC00850346