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ENAMINE-ZINC04863297

 MMsINC code: MMs01558041
Type: Ionized
Formula: C18H30N3O4S+
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C[NH+]2CC(CCC2)C)c(O)cc1
InChI:   InChI=1/C18H29N3O4S/c1-4-21(5-2)26(24,25)15-8-9-17(22)16(11-15)19-18(23)13-20-10-6-7-14(3)12-20/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,19,23)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.521 g/mol  logS: -2.62242  SlogP: 0.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704433  Sterimol/B1: 2.34614  Sterimol/B2: 3.0547  Sterimol/B3: 6.50479
  Sterimol/B4: 7.16976  Sterimol/L: 19.261 
 
 Surface and Volume Properties
  Accessible surface: 655.675  Positive charged surface: 463.917  Negative charged surface: 191.758  Volume: 375.375
  Hydrophobic surface: 447.443  Hydrophilic surface: 208.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01558040
ENAMINE-ZINC04863297