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PUBCHEM-ZINC00229879

 MMsINC code: MMs02642703
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)C
InChI:   InChI=1/C9H14N2OS/c1-6-4-7(2-3-12-6)8-5-13-9(10)11-8/h5-7H,2-4H2,1H3,(H2,10,11)/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -1.66187  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117872  Sterimol/B1: 2.46695  Sterimol/B2: 3.27466  Sterimol/B3: 3.47829
  Sterimol/B4: 5.88805  Sterimol/L: 12.4863 
 
 Surface and Volume Properties
  Accessible surface: 396.54  Positive charged surface: 271.991  Negative charged surface: 124.549  Volume: 187.375
  Hydrophobic surface: 269.92  Hydrophilic surface: 126.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.