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CHEMDIV-ZINC00873893

 MMsINC code: MMs00859064
Type: Ionized
Formula: C7H7N2O3S-
SMILES:   s1cc(nc1NC(=O)C)CC(=O)[O-]
InChI:   InChI=1/C7H8N2O3S/c1-4(10)8-7-9-5(3-13-7)2-6(11)12/h3H,2H2,1H3,(H,11,12)(H,8,9,10)/p-1

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Potential Energy
Epot(MMFF94)=5.51204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -1.50994  SlogP: -0.60613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395388  Sterimol/B1: 2.88099  Sterimol/B2: 3.03264  Sterimol/B3: 3.2865
  Sterimol/B4: 4.40949  Sterimol/L: 12.9603 
 
 Surface and Volume Properties
  Accessible surface: 377.26  Positive charged surface: 179.061  Negative charged surface: 198.199  Volume: 165.875
  Hydrophobic surface: 206.457  Hydrophilic surface: 170.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00859063
CHEMDIV-ZINC00873893