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NCID-ZINC05437203

 MMsINC code: MMs02461792
Type: Ionized
Formula: C8H18NO5S+
SMILES:   S(OC1C(OC(OC)CC1[NH3+])C)(=O)(=O)C
InChI:   InChI=1/C8H17NO5S/c1-5-8(14-15(3,10)11)6(9)4-7(12-2)13-5/h5-8H,4,9H2,1-3H3/p+1/t5-,6+,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.87424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.3 g/mol  logS: -0.46707  SlogP: -1.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131454  Sterimol/B1: 2.16463  Sterimol/B2: 2.30792  Sterimol/B3: 4.4237
  Sterimol/B4: 6.3742  Sterimol/L: 13.151 
 
 Surface and Volume Properties
  Accessible surface: 427.285  Positive charged surface: 310.577  Negative charged surface: 116.708  Volume: 208.75
  Hydrophobic surface: 278.45  Hydrophilic surface: 148.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02461791
NCID-ZINC05437203