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ALFAAESAR-ZINC04244901

 MMsINC code: MMs00024593
Type: Neutral
Formula: C7H7N3O2S
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)N
InChI:   InChI=1/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.218 g/mol  logS: -3.35948  SlogP: 1.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251807  Sterimol/B1: 2.097  Sterimol/B2: 2.97992  Sterimol/B3: 3.93027
  Sterimol/B4: 4.82621  Sterimol/L: 12.2583 
 
 Surface and Volume Properties
  Accessible surface: 365.765  Positive charged surface: 161.595  Negative charged surface: 204.17  Volume: 162.25
  Hydrophobic surface: 132.555  Hydrophilic surface: 233.21
 
 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.