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AURORAFEINCHEMIE-ZINC06666591

 MMsINC code: MMs00478969
Type: Neutral
Formula: C14H17NO4S
SMILES:   S(=O)(=O)(CCCC)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C14H17NO4S/c1-3-4-9-20(18,19)13-12(16)10-7-5-6-8-11(10)15(2)14(13)17/h5-8,16H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -3.0042  SlogP: 2.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514429  Sterimol/B1: 2.74285  Sterimol/B2: 4.51272  Sterimol/B3: 4.82074
  Sterimol/B4: 4.89035  Sterimol/L: 15.8973 
 
 Surface and Volume Properties
  Accessible surface: 503.516  Positive charged surface: 321.292  Negative charged surface: 182.225  Volume: 264.125
  Hydrophobic surface: 377.001  Hydrophilic surface: 126.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.