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ASINEX-ZINC01336517

 MMsINC code: MMs00238673
Type: Neutral
Formula: C22H22ClN3O3S
SMILES:   Clc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)Nc1sc2cc(OC)ccc2n1
InChI:   InChI=1/C22H22ClN3O3S/c1-29-17-6-7-18-19(12-17)30-22(24-18)25-20(27)13-26-10-8-15(9-11-26)21(28)14-2-4-16(23)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=101.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.955 g/mol  logS: -5.96449  SlogP: 4.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376223  Sterimol/B1: 3.15561  Sterimol/B2: 3.80263  Sterimol/B3: 4.5776
  Sterimol/B4: 7.69097  Sterimol/L: 22.2574 
 
 Surface and Volume Properties
  Accessible surface: 727.863  Positive charged surface: 435.097  Negative charged surface: 292.766  Volume: 395.375
  Hydrophobic surface: 619.029  Hydrophilic surface: 108.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00238674
ASINEX-ZINC01336517