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PUBCHEM-ZINC05459185

 MMsINC code: MMs03275993
Type: Neutral
Formula: C6H12N2O3S
SMILES:   S1(=O)(=O)CC(NC(=O)C)C(N)C1
InChI:   InChI=1/C6H12N2O3S/c1-4(9)8-6-3-12(10,11)2-5(6)7/h5-6H,2-3,7H2,1H3,(H,8,9)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=17.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.239 g/mol  logS: 0.27816  SlogP: -1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179809  Sterimol/B1: 2.94214  Sterimol/B2: 3.70574  Sterimol/B3: 3.70655
  Sterimol/B4: 4.32054  Sterimol/L: 10.9819 
 
 Surface and Volume Properties
  Accessible surface: 363.504  Positive charged surface: 217.165  Negative charged surface: 146.34  Volume: 162.375
  Hydrophobic surface: 190.837  Hydrophilic surface: 172.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03275994
PUBCHEM-ZINC05459185