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PUBCHEM-ZINC06202481

 MMsINC code: MMs03610035
Type: Ionized
Formula: C21H26NO2S+
SMILES:   S(C)c1ccc(cc1)C([NH+]1CCCC1C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H25NO2S/c1-14-11-15(2)13-17(12-14)20(16-6-8-18(25-3)9-7-16)22-10-4-5-19(22)21(23)24/h6-9,11-13,19-20H,4-5,10H2,1-3H3,(H,23,24)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -5.5173  SlogP: 3.34214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29563  Sterimol/B1: 2.18353  Sterimol/B2: 3.22107  Sterimol/B3: 7.32409
  Sterimol/B4: 9.50117  Sterimol/L: 14.9186 
 
 Surface and Volume Properties
  Accessible surface: 628.148  Positive charged surface: 394.554  Negative charged surface: 233.594  Volume: 363.625
  Hydrophobic surface: 509.91  Hydrophilic surface: 118.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03610034
PUBCHEM-ZINC06202481