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NIH-ZINC04039270

 MMsINC code: MMs02528310
Type: Ionized
Formula: C23H28N3O6S+
SMILES:   s1cccc1C1N(CC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C
(OC)=O
InChI:   InChI=1/C23H27N3O6S/c1-13-16(14(2)24-18(13)23(30)31-3)20(27)17-19(15-5-4-12-33-15)26(22(29)21(17)28)7-6-25-8-10-32-11-9-25/h4-5,12,19,24,28H,6-11H2,1-3H3/p+1/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.558 g/mol  logS: -3.28598  SlogP: 1.06854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0979172  Sterimol/B1: 3.20527  Sterimol/B2: 4.625  Sterimol/B3: 5.46308
  Sterimol/B4: 6.15054  Sterimol/L: 20.5946 
 
 Surface and Volume Properties
  Accessible surface: 736.297  Positive charged surface: 528.403  Negative charged surface: 207.894  Volume: 438.875
  Hydrophobic surface: 550.294  Hydrophilic surface: 186.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02528304
NIH-ZINC04039270