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ASINEX-ZINC04726076

 MMsINC code: MMs00366730
Type: Neutral
Formula: C7H7N3O4S
SMILES:   S=C1NC(=CC(=O)N1)C(=O)NCC(O)=O
InChI:   InChI=1/C7H7N3O4S/c11-4-1-3(9-7(15)10-4)6(14)8-2-5(12)13/h1H,2H2,(H,8,14)(H,12,13)(H2,9,10,11,15)

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Potential Energy
Epot(MMFF94)=-4.17103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.216 g/mol  logS: -2.11522  SlogP: -1.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0079026  Sterimol/B1: 2.37396  Sterimol/B2: 2.37515  Sterimol/B3: 2.63635
  Sterimol/B4: 6.74249  Sterimol/L: 13.1359 
 
 Surface and Volume Properties
  Accessible surface: 396.397  Positive charged surface: 190.48  Negative charged surface: 205.917  Volume: 179
  Hydrophobic surface: 75.8096  Hydrophilic surface: 320.5874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00366731
ASINEX-ZINC04726076