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ALFAAESAR-ZINC02563976

MMsINC code: MMs00023808

Type: Neutral
Formula: C4H5NS
SMILES:   s1cncc1C
InChI:   InChI=1/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.157 g/mol  logS: -0.5679  SlogP: 1.45152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439995  Sterimol/B1: 2.19088  Sterimol/B2: 2.51204  Sterimol/B3: 3.38544
  Sterimol/B4: 3.7283  Sterimol/L: 8.45366 
 
 Surface and Volume Properties
  Accessible surface: 250.995  Positive charged surface: 157.376  Negative charged surface: 93.6187  Volume: 93.375
  Hydrophobic surface: 203.932  Hydrophilic surface: 47.063
 
 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.