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ASINEX-ZINC04682438

 MMsINC code: MMs00359674
Type: Neutral
Formula: C18H18ClN3O4S
SMILES:   Clc1cc(N2C(=O)C(NCCc3ccc(S(=O)(=O)N)cc3)CC2=O)ccc1
InChI:   InChI=1/C18H18ClN3O4S/c19-13-2-1-3-14(10-13)22-17(23)11-16(18(22)24)21-9-8-12-4-6-15(7-5-12)27(20,25)26/h1-7,10,16,21H,8-9,11H2,(H2,20,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.878 g/mol  logS: -4.45626  SlogP: 1.45157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428348  Sterimol/B1: 2.25684  Sterimol/B2: 2.60675  Sterimol/B3: 5.13875
  Sterimol/B4: 7.2741  Sterimol/L: 20.2463 
 
 Surface and Volume Properties
  Accessible surface: 656.587  Positive charged surface: 319.562  Negative charged surface: 337.025  Volume: 347.125
  Hydrophobic surface: 443.585  Hydrophilic surface: 213.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00359675
ASINEX-ZINC04682438