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ASINEX-ZINC00420801

MMsINC code: MMs00133392

Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H19NO4S/c1-19-14(16)11-7-9-13(10-8-11)20(17,18)15-12-5-3-2-4-6-12/h7-10,12,15H,2-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -3.07573  SlogP: 2.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100642  Sterimol/B1: 2.495  Sterimol/B2: 3.6204  Sterimol/B3: 3.79802
  Sterimol/B4: 7.5415  Sterimol/L: 14.8562 
 
 Surface and Volume Properties
  Accessible surface: 520.971  Positive charged surface: 348.477  Negative charged surface: 172.494  Volume: 270.625
  Hydrophobic surface: 403.461  Hydrophilic surface: 117.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.