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ASINEX-ZINC00863045

 MMsINC code: MMs00198263
Type: Ionized
Formula: C21H27Cl2N2O3S+
SMILES:   Clc1ccc(Cl)cc1N(S(=O)(=O)c1ccc(cc1)C)CC(O)C[NH+]1CCCCC1
InChI:   InChI=1/C21H26Cl2N2O3S/c1-16-5-8-19(9-6-16)29(27,28)25(21-13-17(22)7-10-20(21)23)15-18(26)14-24-11-3-2-4-12-24/h5-10,13,18,26H,2-4,11-12,14-15H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.43 g/mol  logS: -5.48991  SlogP: 2.92682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850641  Sterimol/B1: 2.58643  Sterimol/B2: 3.52672  Sterimol/B3: 5.2482
  Sterimol/B4: 10.2616  Sterimol/L: 17.8916 
 
 Surface and Volume Properties
  Accessible surface: 688.995  Positive charged surface: 402.736  Negative charged surface: 286.259  Volume: 416.25
  Hydrophobic surface: 603.049  Hydrophilic surface: 85.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00198262
ASINEX-ZINC00863045