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ENAMINE-ZINC03584472

 MMsINC code: MMs01517931
Type: Neutral
Formula: C22H32N3O3S+
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH+](Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C22H31N3O3S/c1-22(2,3)19-9-5-18(6-10-19)15-25(4)16-21(26)24-14-13-17-7-11-20(12-8-17)29(23,27)28/h5-12H,13-16H2,1-4H3,(H,24,26)(H2,23,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -5.48007  SlogP: 1.27147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336305  Sterimol/B1: 2.37619  Sterimol/B2: 3.50263  Sterimol/B3: 5.02852
  Sterimol/B4: 5.79819  Sterimol/L: 23.8326 
 
 Surface and Volume Properties
  Accessible surface: 760.309  Positive charged surface: 498.548  Negative charged surface: 261.761  Volume: 419.75
  Hydrophobic surface: 508.75  Hydrophilic surface: 251.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01517932
ENAMINE-ZINC03584472


MMs01517933
ENAMINE-ZINC03584472