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ENAMINE-ZINC07016268

 MMsINC code: MMs01720930
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C12H16N2O5S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-11(15)10(8-9)12(16)17/h2-3,8,15H,4-7H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -0.95262  SlogP: 0.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251671  Sterimol/B1: 2.141  Sterimol/B2: 3.37836  Sterimol/B3: 5.79384
  Sterimol/B4: 6.62267  Sterimol/L: 12.2277 
 
 Surface and Volume Properties
  Accessible surface: 478.582  Positive charged surface: 334.791  Negative charged surface: 143.791  Volume: 257.875
  Hydrophobic surface: 285.42  Hydrophilic surface: 193.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.