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NCID-ZINC01604033

 MMsINC code: MMs02256564
Type: Neutral
Formula: C6H5N3S
SMILES:   S=C1N=CNc2c1[nH]cc2
InChI:   InChI=1/C6H5N3S/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.91123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.193 g/mol  logS: -1.93715  SlogP: 1.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77803e-07  Sterimol/B1: 2.33247  Sterimol/B2: 2.33353  Sterimol/B3: 2.54147
  Sterimol/B4: 6.81205  Sterimol/L: 9.5635 
 
 Surface and Volume Properties
  Accessible surface: 312.715  Positive charged surface: 162.965  Negative charged surface: 149.75  Volume: 132.375
  Hydrophobic surface: 100.323  Hydrophilic surface: 212.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.