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NCID-ZINC04428597

 MMsINC code: MMs02386910
Type: Neutral
Formula: C13H12N4O4S
SMILES:   S(=O)(=O)(N)c1ccc(N=NNc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C13H12N4O4S/c14-22(20,21)12-7-5-11(6-8-12)16-17-15-10-3-1-9(2-4-10)13(18)19/h1-8H,(H,15,16)(H,18,19)(H2,14,20,21)

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Potential Energy
Epot(MMFF94)=35.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.329 g/mol  logS: -3.17098  SlogP: 2.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128332  Sterimol/B1: 2.97759  Sterimol/B2: 3.0407  Sterimol/B3: 3.46513
  Sterimol/B4: 5.2931  Sterimol/L: 17.8604 
 
 Surface and Volume Properties
  Accessible surface: 542.118  Positive charged surface: 263.324  Negative charged surface: 278.794  Volume: 267.625
  Hydrophobic surface: 291.053  Hydrophilic surface: 251.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02386911
NCID-ZINC04428597