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ENAMINE-ZINC06881330

 MMsINC code: MMs01709558
Type: Neutral
Formula: C22H36N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCC(CC1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H35N3O3S/c1-16-5-7-20(8-6-16)23-21(26)15-24-9-11-25(12-10-24)29(27,28)22-18(3)13-17(2)14-19(22)4/h13-14,16,20H,5-12,15H2,1-4H3,(H,23,26)/p+1/t16-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.614 g/mol  logS: -4.27457  SlogP: 1.19596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724101  Sterimol/B1: 2.11829  Sterimol/B2: 2.88799  Sterimol/B3: 6.21316
  Sterimol/B4: 8.89124  Sterimol/L: 19.63 
 
 Surface and Volume Properties
  Accessible surface: 730.071  Positive charged surface: 531.013  Negative charged surface: 199.058  Volume: 426.375
  Hydrophobic surface: 606.86  Hydrophilic surface: 123.211
 
 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


MMs01709559
ENAMINE-ZINC06881330