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APOLLO-ZINC04284709

 MMsINC code: MMs00058248
Type: Neutral
Formula: C6H7N3O3S
SMILES:   S(Cc1oc([N+](=O)[O-])cc1)C(N)=N
InChI:   InChI=1/C6H7N3O3S/c7-6(8)13-3-4-1-2-5(12-4)9(10)11/h1-2H,3H2,(H3,7,8)

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Potential Energy
Epot(MMFF94)=11.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.206 g/mol  logS: -3.73866  SlogP: 1.58087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661403  Sterimol/B1: 2.46097  Sterimol/B2: 2.95936  Sterimol/B3: 3.19341
  Sterimol/B4: 5.50062  Sterimol/L: 13.4936 
 
 Surface and Volume Properties
  Accessible surface: 384.845  Positive charged surface: 184.05  Negative charged surface: 200.796  Volume: 162
  Hydrophobic surface: 110.307  Hydrophilic surface: 274.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.