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AURORAFEINCHEMIE-ZINC04024544

 MMsINC code: MMs00461102
Type: Ionized
Formula: C11H20NO5S-
SMILES:   S(=O)(CCC(N(C(OC(C)(C)C)=O)C)C(=O)[O-])C
InChI:   InChI=1/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/p-1/t8-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.349 g/mol  logS: -1.43428  SlogP: -0.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146659  Sterimol/B1: 3.37104  Sterimol/B2: 3.44571  Sterimol/B3: 3.77094
  Sterimol/B4: 7.55815  Sterimol/L: 13.214 
 
 Surface and Volume Properties
  Accessible surface: 504.597  Positive charged surface: 325.159  Negative charged surface: 179.437  Volume: 262
  Hydrophobic surface: 332.332  Hydrophilic surface: 172.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00461101
AURORAFEINCHEMIE-ZINC04024544