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ENAMINE-ZINC04218158

 MMsINC code: MMs01535054
Type: Neutral
Formula: C6H5N3OS
SMILES:   Sc1oc(nn1)-c1[nH]ccc1
InChI:   InChI=1/C6H5N3OS/c11-6-9-8-5(10-6)4-2-1-3-7-4/h1-3,7H,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.192 g/mol  logS: -3.38365  SlogP: 1.3534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119206  Sterimol/B1: 2.17952  Sterimol/B2: 2.67783  Sterimol/B3: 3.21529
  Sterimol/B4: 3.6832  Sterimol/L: 12.0339 
 
 Surface and Volume Properties
  Accessible surface: 338.129  Positive charged surface: 142.535  Negative charged surface: 195.594  Volume: 140.875
  Hydrophobic surface: 146.425  Hydrophilic surface: 191.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.