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PUBCHEM-ZINC05131656

 MMsINC code: MMs03206534
Type: Neutral
Formula: C7H14N2O5S
SMILES:   S(=O)(CC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.264 g/mol  logS: 0.57264  SlogP: -2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793591  Sterimol/B1: 3.02787  Sterimol/B2: 3.40339  Sterimol/B3: 3.59425
  Sterimol/B4: 3.97192  Sterimol/L: 14.1327 
 
 Surface and Volume Properties
  Accessible surface: 438.222  Positive charged surface: 292.125  Negative charged surface: 146.098  Volume: 198.5
  Hydrophobic surface: 131.808  Hydrophilic surface: 306.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: no related molecules available.