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NCID-ZINC01607381

 MMsINC code: MMs02259182
Type: Neutral
Formula: C6H5N3O2S
SMILES:   S(CC1=CNC(=O)NC1=O)C#N
InChI:   InChI=1/C6H5N3O2S/c7-3-12-2-4-1-8-6(11)9-5(4)10/h1H,2H2,(H2,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-19.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.191 g/mol  logS: -1.84785  SlogP: -0.076016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407963  Sterimol/B1: 2.44913  Sterimol/B2: 2.60947  Sterimol/B3: 3.38848
  Sterimol/B4: 5.16217  Sterimol/L: 12.7274 
 
 Surface and Volume Properties
  Accessible surface: 342.597  Positive charged surface: 168.052  Negative charged surface: 174.544  Volume: 147.875
  Hydrophobic surface: 67.2868  Hydrophilic surface: 275.3102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.