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PUBCHEM-ZINC05928311

 MMsINC code: MMs03447884
Type: Neutral
Formula: C11H8N4O4S
SMILES:   S=C1NC(=O)C(N=Nc2ccc(cc2)C(O)=O)=C(O)N1
InChI:   InChI=1/C11H8N4O4S/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-5(2-4-6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+

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Potential Energy
Epot(MMFF94)=37.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.275 g/mol  logS: -3.50953  SlogP: 1.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.79784e-07  Sterimol/B1: 2.33144  Sterimol/B2: 2.33456  Sterimol/B3: 2.76928
  Sterimol/B4: 5.81056  Sterimol/L: 17.2632 
 
 Surface and Volume Properties
  Accessible surface: 478.82  Positive charged surface: 239.925  Negative charged surface: 238.895  Volume: 234.5
  Hydrophobic surface: 175.794  Hydrophilic surface: 303.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03447885
PUBCHEM-ZINC05928311