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APOLLO-ZINC00095602

 MMsINC code: MMs00042662
Type: Neutral
Formula: C7H5N3O3S
SMILES:   S(=O)(=O)(\C(=N/O)\C#N)c1ncccc1
InChI:   InChI=1/C7H5N3O3S/c8-5-7(10-11)14(12,13)6-3-1-2-4-9-6/h1-4,11H/b10-7+

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Potential Energy
Epot(MMFF94)=73.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.201 g/mol  logS: -1.15859  SlogP: 0.166584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158757  Sterimol/B1: 2.44549  Sterimol/B2: 2.7713  Sterimol/B3: 4.19169
  Sterimol/B4: 5.55623  Sterimol/L: 11.0041 
 
 Surface and Volume Properties
  Accessible surface: 376.867  Positive charged surface: 175.194  Negative charged surface: 201.673  Volume: 165.375
  Hydrophobic surface: 158.953  Hydrophilic surface: 217.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.