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PUBCHEM-ZINC02017987

 MMsINC code: MMs02853677
Type: Neutral
Formula: C10H14N2O2S
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1CN)C(=O)C
InChI:   InChI=1/C10H14N2O2S/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13/h4,14H,3,5,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=35.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -1.33927  SlogP: 1.72412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784  Sterimol/B1: 2.81253  Sterimol/B2: 3.55494  Sterimol/B3: 3.5615
  Sterimol/B4: 5.21637  Sterimol/L: 13.5326 
 
 Surface and Volume Properties
  Accessible surface: 434.492  Positive charged surface: 290.408  Negative charged surface: 144.084  Volume: 211.125
  Hydrophobic surface: 238.466  Hydrophilic surface: 196.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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


MMs02853678
PUBCHEM-ZINC02017987