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PUBCHEM-ZINC05828870

 MMsINC code: MMs03404242
Type: Neutral
Formula: C5H12N2O4S2
SMILES:   S(CC(N)C(O)=O)CCS(=O)(=O)N
InChI:   InChI=1/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=6.12236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.293 g/mol  logS: -0.46671  SlogP: -1.58  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470127  Sterimol/B1: 3.10299  Sterimol/B2: 3.32657  Sterimol/B3: 3.45638
  Sterimol/B4: 4.05055  Sterimol/L: 14.0147 
 
 Surface and Volume Properties
  Accessible surface: 422.727  Positive charged surface: 253.479  Negative charged surface: 169.248  Volume: 179.375
  Hydrophobic surface: 111.788  Hydrophilic surface: 310.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03404243
PUBCHEM-ZINC05828870