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ENAMINE-ZINC03565078

 MMsINC code: MMs01510978
Type: Neutral
Formula: C22H30N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc(ccc1)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H29N3O3S/c1-17(2)19-7-9-21(10-8-19)29(27,28)25-13-11-24(12-14-25)16-22(26)23-20-6-4-5-18(3)15-20/h4-10,15,17H,11-14,16H2,1-3H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.566 g/mol  logS: -5.29549  SlogP: 1.64632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739346  Sterimol/B1: 3.61261  Sterimol/B2: 4.0146  Sterimol/B3: 4.22145
  Sterimol/B4: 8.46078  Sterimol/L: 17.3189 
 
 Surface and Volume Properties
  Accessible surface: 697.924  Positive charged surface: 457.482  Negative charged surface: 240.441  Volume: 412
  Hydrophobic surface: 538.678  Hydrophilic surface: 159.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01510979
ENAMINE-ZINC03565078