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CHEMDIV-ZINC03640895

 MMsINC code: MMs00913020
Type: Ionized
Formula: C22H28N3O4S+
SMILES:   S(=O)(=O)(N1CCN(C(=O)C[NH+]2CCCC2)C1c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H27N3O4S/c1-29-19-11-9-18(10-12-19)22-24(21(26)17-23-13-5-6-14-23)15-16-25(22)30(27,28)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-17H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.549 g/mol  logS: -3.63875  SlogP: 1.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210775  Sterimol/B1: 2.34893  Sterimol/B2: 4.2955  Sterimol/B3: 5.07233
  Sterimol/B4: 12.7528  Sterimol/L: 15.0601 
 
 Surface and Volume Properties
  Accessible surface: 699.952  Positive charged surface: 490.145  Negative charged surface: 209.807  Volume: 407.625
  Hydrophobic surface: 594.571  Hydrophilic surface: 105.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs00913019
CHEMDIV-ZINC03640895