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NCID-ZINC01627360

 MMsINC code: MMs02273575
Type: Ionized
Formula: C8H14NO4S-
SMILES:   S(CCC(NC(OCC)=O)C(=O)[O-])C
InChI:   InChI=1/C8H15NO4S/c1-3-13-8(12)9-6(7(10)11)4-5-14-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.60938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.269 g/mol  logS: -1.61708  SlogP: -0.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764622  Sterimol/B1: 2.58553  Sterimol/B2: 3.57561  Sterimol/B3: 4.00915
  Sterimol/B4: 6.64298  Sterimol/L: 12.346 
 
 Surface and Volume Properties
  Accessible surface: 445.695  Positive charged surface: 266.035  Negative charged surface: 179.661  Volume: 201
  Hydrophobic surface: 250.92  Hydrophilic surface: 194.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02273574
NCID-ZINC01627360