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PUBCHEM-ZINC05784111

 MMsINC code: MMs03384621
Type: Neutral
Formula: C8H17NO4S
SMILES:   S(=O)(=O)(CCC(N)C(O)=O)CCCC
InChI:   InChI=1/C8H17NO4S/c1-2-3-5-14(12,13)6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.293 g/mol  logS: -0.63488  SlogP: 0.0033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047195  Sterimol/B1: 3.0621  Sterimol/B2: 3.52563  Sterimol/B3: 3.5632
  Sterimol/B4: 3.95666  Sterimol/L: 15.2455 
 
 Surface and Volume Properties
  Accessible surface: 443.293  Positive charged surface: 283.205  Negative charged surface: 160.088  Volume: 203
  Hydrophobic surface: 217.516  Hydrophilic surface: 225.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.