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PUBCHEM-ZINC05962850

 MMsINC code: MMs03463137
Type: Neutral
Formula: C9H14N2O2S
SMILES:   s1cc(nc1C(N)CC(C)C)C(O)=O
InChI:   InChI=1/C9H14N2O2S/c1-5(2)3-6(10)8-11-7(4-14-8)9(12)13/h4-6H,3,10H2,1-2H3,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=33.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -1.43299  SlogP: 1.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108241  Sterimol/B1: 2.41881  Sterimol/B2: 3.09897  Sterimol/B3: 4.02715
  Sterimol/B4: 5.77924  Sterimol/L: 13.2907 
 
 Surface and Volume Properties
  Accessible surface: 422.939  Positive charged surface: 246.867  Negative charged surface: 176.072  Volume: 200.625
  Hydrophobic surface: 221.782  Hydrophilic surface: 201.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03463138
PUBCHEM-ZINC05962850