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APOLLO-ZINC02577851

MMsINC code: MMs00055310

Type: Neutral
Formula: C4H3NOS
SMILES:   s1cncc1C=O
InChI:   InChI=1/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.084 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: 4.5294e-07  Sterimol/B1: 2.18229  Sterimol/B2: 2.18771  Sterimol/B3: 2.45425
  Sterimol/B4: 4.68036  Sterimol/L: 8.64536 
 
 Surface and Volume Properties
  Accessible surface: 252.409  Positive charged surface: 147.956  Negative charged surface: 104.453  Volume: 94.5
  Hydrophobic surface: 140.049  Hydrophilic surface: 112.36
 
 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.