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APOLLO-ZINC02566818

MMsINC code: MMs00054211

Type: Neutral
Formula: C4H3NOS
SMILES:   s1cc(nc1)C=O
InChI:   InChI=1/C4H3NOS/c6-1-4-2-7-3-5-4/h1-3H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.14 g/mol  logS: -0.41354  SlogP: 0.9556  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.12229e-07  Sterimol/B1: 2.18437  Sterimol/B2: 2.18563  Sterimol/B3: 2.35175
  Sterimol/B4: 4.59519  Sterimol/L: 8.23489 
 
 Surface and Volume Properties
  Accessible surface: 256.279  Positive charged surface: 131.75  Negative charged surface: 124.529  Volume: 95.875
  Hydrophobic surface: 142.832  Hydrophilic surface: 113.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.