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ACROSORGANICS-ZINC02167001

 MMsINC code: MMs00013048
Type: Ionized
Formula: C7H6N3O4S-
SMILES:   s1cc(nc1NC=O)/C(=N/OC)/C(=O)[O-]
InChI:   InChI=1/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)/p-1/b10-5-

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Potential Energy
Epot(MMFF94)=45.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -1.89629  SlogP: -1.1882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182192  Sterimol/B1: 2.95215  Sterimol/B2: 2.95429  Sterimol/B3: 3.43598
  Sterimol/B4: 4.87516  Sterimol/L: 14.0576 
 
 Surface and Volume Properties
  Accessible surface: 416.326  Positive charged surface: 234.625  Negative charged surface: 181.701  Volume: 179.5
  Hydrophobic surface: 204.773  Hydrophilic surface: 211.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00013047
ACROSORGANICS-ZINC02167001