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COMGENEX-ZINC06868978

 MMsINC code: MMs01217414
Type: Neutral
Formula: C20H25N2O3S+
SMILES:   s1cccc1C(=O)NCC1[NH+](CCc2c1cc(OC)c(OC)c2)CC=C
InChI:   InChI=1/C20H24N2O3S/c1-4-8-22-9-7-14-11-17(24-2)18(25-3)12-15(14)16(22)13-21-20(23)19-6-5-10-26-19/h4-6,10-12,16H,1,7-9,13H2,2-3H3,(H,21,23)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.75994  SlogP: 1.95887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255205  Sterimol/B1: 2.12969  Sterimol/B2: 4.22385  Sterimol/B3: 6.58821
  Sterimol/B4: 8.34359  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 633.897  Positive charged surface: 451.17  Negative charged surface: 182.727  Volume: 364
  Hydrophobic surface: 556.014  Hydrophilic surface: 77.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01217415
COMGENEX-ZINC06868978