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PUBCHEM-ZINC01873937

 MMsINC code: MMs02828721
Type: Neutral
Formula: C6H9N3O2S
SMILES:   S(CCn1ccnc1[N+](=O)[O-])C
InChI:   InChI=1/C6H9N3O2S/c1-12-5-4-8-3-2-7-6(8)9(10)11/h2-3H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.223 g/mol  logS: -2.26696  SlogP: 1.4207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985459  Sterimol/B1: 2.2794  Sterimol/B2: 3.60007  Sterimol/B3: 3.81671
  Sterimol/B4: 4.96759  Sterimol/L: 11.8028 
 
 Surface and Volume Properties
  Accessible surface: 367.839  Positive charged surface: 202.747  Negative charged surface: 165.092  Volume: 162.125
  Hydrophobic surface: 211.321  Hydrophilic surface: 156.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.