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FDA-ZINC03831531

 MMsINC code: MMs01727430
Type: Neutral
Formula: C20H25NO2S2
SMILES:   s1ccc(C)c1C(=CCCN1CC(CCC1)C(O)=O)c1sccc1C
InChI:   InChI=1/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.557 g/mol  logS: -3.66054  SlogP: 4.86213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728956  Sterimol/B1: 2.34935  Sterimol/B2: 3.98661  Sterimol/B3: 5.55865
  Sterimol/B4: 6.91784  Sterimol/L: 17.3351 
 
 Surface and Volume Properties
  Accessible surface: 610.135  Positive charged surface: 369.705  Negative charged surface: 240.431  Volume: 360.75
  Hydrophobic surface: 512.321  Hydrophilic surface: 97.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.