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PUBCHEM-ZINC05456606

 MMsINC code: MMs03274971
Type: Neutral
Formula: C8H12N2OS
SMILES:   s1cc(nc1NC(=O)CCC)C
InChI:   InChI=1/C8H12N2OS/c1-3-4-7(11)10-8-9-6(2)5-12-8/h5H,3-4H2,1-2H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -2.09608  SlogP: 2.19012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198984  Sterimol/B1: 2.37481  Sterimol/B2: 2.51291  Sterimol/B3: 2.92735
  Sterimol/B4: 3.91652  Sterimol/L: 14.2249 
 
 Surface and Volume Properties
  Accessible surface: 396.443  Positive charged surface: 256.212  Negative charged surface: 140.231  Volume: 177.125
  Hydrophobic surface: 300.744  Hydrophilic surface: 95.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.