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ENAMINE-ZINC03607159

 MMsINC code: MMs01522888
Type: Neutral
Formula: C22H25ClN3O3S2+
SMILES:   Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)NCC([NH+](C)C)c2sccc2)C)ccc
1
InChI:   InChI=1/C22H24ClN3O3S2/c1-25(2)20(21-11-6-12-30-21)15-24-22(27)16-7-4-10-19(13-16)31(28,29)26(3)18-9-5-8-17(23)14-18/h4-14,20H,15H2,1-3H3,(H,24,27)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.045 g/mol  logS: -5.45079  SlogP: 2.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836608  Sterimol/B1: 2.87211  Sterimol/B2: 4.16324  Sterimol/B3: 5.86125
  Sterimol/B4: 7.73133  Sterimol/L: 16.5602 
 
 Surface and Volume Properties
  Accessible surface: 700.654  Positive charged surface: 402.108  Negative charged surface: 298.547  Volume: 433.125
  Hydrophobic surface: 592.949  Hydrophilic surface: 107.705
 
 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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Ions/Tautomers related molecules


MMs01522889
ENAMINE-ZINC03607159