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IBS-ZINC01235359

 MMsINC code: MMs01762773
Type: Neutral
Formula: C4H3N3OS
SMILES:   s1cc([n+]([O-])c1N)C#N
InChI:   InChI=1/C4H3N3OS/c5-1-3-2-9-4(6)7(3)8/h2H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.154 g/mol  logS: -1.41427  SlogP: -0.164616  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.33303e-07  Sterimol/B1: 2.18492  Sterimol/B2: 2.18508  Sterimol/B3: 2.74713
  Sterimol/B4: 5.12504  Sterimol/L: 9.67102 
 
 Surface and Volume Properties
  Accessible surface: 289.494  Positive charged surface: 114.955  Negative charged surface: 174.539  Volume: 114.125
  Hydrophobic surface: 113.729  Hydrophilic surface: 175.765
 
 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.