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PUBCHEM-ZINC01351077

 MMsINC code: MMs02798565
Type: Neutral
Formula: C20H25NO2S
SMILES:   s1cc(cc1C(N1CCCCC1C(O)=O)c1ccc(cc1)CC)C
InChI:   InChI=1/C20H25NO2S/c1-3-15-7-9-16(10-8-15)19(18-12-14(2)13-24-18)21-11-5-4-6-17(21)20(22)23/h7-10,12-13,17,19H,3-6,11H2,1-2H3,(H,22,23)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.491 g/mol  logS: -4.7305  SlogP: 4.74289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227743  Sterimol/B1: 3.79441  Sterimol/B2: 5.39559  Sterimol/B3: 6.00238
  Sterimol/B4: 6.45032  Sterimol/L: 13.8882 
 
 Surface and Volume Properties
  Accessible surface: 592.978  Positive charged surface: 376.117  Negative charged surface: 216.861  Volume: 342
  Hydrophobic surface: 494.096  Hydrophilic surface: 98.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.