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IFLAB-ZINC04569423

 MMsINC code: MMs02059776
Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1cc(ccc1)C(=O)NCC1N(S(=O)(=O)c2ccc(OC)cc2)CCC1
InChI:   InChI=1/C19H21ClN2O4S/c1-26-17-7-9-18(10-8-17)27(24,25)22-11-3-6-16(22)13-21-19(23)14-4-2-5-15(20)12-14/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -4.57596  SlogP: 2.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967753  Sterimol/B1: 3.2411  Sterimol/B2: 4.67691  Sterimol/B3: 5.28124
  Sterimol/B4: 5.3291  Sterimol/L: 19.3769 
 
 Surface and Volume Properties
  Accessible surface: 643.596  Positive charged surface: 362.322  Negative charged surface: 281.273  Volume: 363.5
  Hydrophobic surface: 552.736  Hydrophilic surface: 90.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.