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ENAMINE-ZINC03327741

 MMsINC code: MMs01374483
Type: Neutral
Formula: C22H29ClN3O3S+
SMILES:   Clc1ccccc1CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(cc2)C(C)C)CC1
InChI:   InChI=1/C22H28ClN3O3S/c1-17(2)18-7-9-20(10-8-18)30(28,29)26-13-11-25(12-14-26)16-22(27)24-15-19-5-3-4-6-21(19)23/h3-10,17H,11-16H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.011 g/mol  logS: -5.4999  SlogP: 1.9354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100888  Sterimol/B1: 2.56593  Sterimol/B2: 4.19085  Sterimol/B3: 4.40311
  Sterimol/B4: 9.92803  Sterimol/L: 16.4724 
 
 Surface and Volume Properties
  Accessible surface: 721.579  Positive charged surface: 439.651  Negative charged surface: 281.928  Volume: 428.375
  Hydrophobic surface: 556.379  Hydrophilic surface: 165.2
 
 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


MMs01374484
ENAMINE-ZINC03327741