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PUBCHEM-ZINC05726082

 MMsINC code: MMs03360468
Type: Neutral
Formula: C8H10N2OS
SMILES:   S(CCC(=O)C)c1ncccn1
InChI:   InChI=1/C8H10N2OS/c1-7(11)3-6-12-8-9-4-2-5-10-8/h2,4-5H,3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.20928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.247 g/mol  logS: -2.13151  SlogP: 1.5478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185681  Sterimol/B1: 2.37595  Sterimol/B2: 2.51212  Sterimol/B3: 3.56733
  Sterimol/B4: 4.02746  Sterimol/L: 13.3135 
 
 Surface and Volume Properties
  Accessible surface: 392.57  Positive charged surface: 261.197  Negative charged surface: 131.374  Volume: 172.75
  Hydrophobic surface: 287.88  Hydrophilic surface: 104.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.