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PUBCHEM-ZINC05726217

 MMsINC code: MMs03360530
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-/m1/s1

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Potential Energy
Epot(MMFF94)=15.912 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: 0.134768  Sterimol/B1: 3.12643  Sterimol/B2: 3.45174  Sterimol/B3: 3.90183
  Sterimol/B4: 4.24154  Sterimol/L: 10.7502 
 
 Surface and Volume Properties
  Accessible surface: 365.861  Positive charged surface: 216.765  Negative charged surface: 149.096  Volume: 163.375
  Hydrophobic surface: 186.112  Hydrophilic surface: 179.749
 
 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


MMs03360531
PUBCHEM-ZINC05726217