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COMGENEX-ZINC06764930

 MMsINC code: MMs01200390
Type: Ionized
Formula: C18H22N3O2S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(C)c(C)c(n1)N(CCC)C
InChI:   InChI=1/C18H23N3O2S/c1-5-9-21(4)16-12(2)13(3)19-18(20-16)24-11-14-7-6-8-15(10-14)17(22)23/h6-8,10H,5,9,11H2,1-4H3,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -5.15014  SlogP: 2.86184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102583  Sterimol/B1: 2.02116  Sterimol/B2: 2.88575  Sterimol/B3: 6.16244
  Sterimol/B4: 9.31692  Sterimol/L: 16.5474 
 
 Surface and Volume Properties
  Accessible surface: 630.152  Positive charged surface: 392.761  Negative charged surface: 237.39  Volume: 339.75
  Hydrophobic surface: 458.273  Hydrophilic surface: 171.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01200389
COMGENEX-ZINC06764930