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ASINEX-ZINC04731835

 MMsINC code: MMs00367161
Type: Neutral
Formula: C17H16ClN3O4S
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C17H16ClN3O4S/c18-12-1-5-14(6-2-12)21-10-11(9-16(21)22)17(23)20-13-3-7-15(8-4-13)26(19,24)25/h1-8,11H,9-10H2,(H,20,23)(H2,19,24,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.851 g/mol  logS: -4.22555  SlogP: 1.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709177  Sterimol/B1: 3.28459  Sterimol/B2: 3.41382  Sterimol/B3: 4.41019
  Sterimol/B4: 7.1212  Sterimol/L: 17.9652 
 
 Surface and Volume Properties
  Accessible surface: 610.387  Positive charged surface: 298.941  Negative charged surface: 311.446  Volume: 326
  Hydrophobic surface: 414.489  Hydrophilic surface: 195.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00367162
ASINEX-ZINC04731835