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IFLAB-ZINC04569049

 MMsINC code: MMs02059597
Type: Neutral
Formula: C18H19ClN2O3S
SMILES:   Clc1cc(ccc1)C(=O)NCC1N(S(=O)(=O)c2ccccc2)CCC1
InChI:   InChI=1/C18H19ClN2O3S/c19-15-7-4-6-14(12-15)18(22)20-13-16-8-5-11-21(16)25(23,24)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.88 g/mol  logS: -4.52558  SlogP: 2.9231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13085  Sterimol/B1: 2.81028  Sterimol/B2: 4.52599  Sterimol/B3: 5.2637
  Sterimol/B4: 5.78907  Sterimol/L: 17.3453 
 
 Surface and Volume Properties
  Accessible surface: 598.197  Positive charged surface: 301.707  Negative charged surface: 296.49  Volume: 337
  Hydrophobic surface: 518.168  Hydrophilic surface: 80.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.