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CHEMBRIDGE-ZINC02890048

 MMsINC code: MMs00736451
Type: Ionized
Formula: C14H14NO4S-
SMILES:   S(C1CC(=O)N(CCC)C1=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H15NO4S/c1-2-7-15-12(16)8-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,11H,2,7-8H2,1H3,(H,18,19)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -3.64976  SlogP: 0.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153641  Sterimol/B1: 2.38009  Sterimol/B2: 2.94672  Sterimol/B3: 5.46731
  Sterimol/B4: 6.87365  Sterimol/L: 12.9794 
 
 Surface and Volume Properties
  Accessible surface: 487.602  Positive charged surface: 265.354  Negative charged surface: 222.248  Volume: 263.625
  Hydrophobic surface: 316.17  Hydrophilic surface: 171.432
 
 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:


MMs00736450
CHEMBRIDGE-ZINC02890048