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ACROSORGANICS-ZINC01484626

MMsINC code: MMs00008785

Type: Neutral
Formula: C3H3NS
SMILES:   s1ccnc1
InChI:   InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.59133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.13 g/mol  logS: -0.25451  SlogP: 1.1431  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.62712e-07  Sterimol/B1: 2.18286  Sterimol/B2: 2.18713  Sterimol/B3: 2.24257
  Sterimol/B4: 4.36687  Sterimol/L: 7.41527 
 
 Surface and Volume Properties
  Accessible surface: 222.098  Positive charged surface: 125.377  Negative charged surface: 96.7208  Volume: 78
  Hydrophobic surface: 173.951  Hydrophilic surface: 48.147
 
 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.