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ASINEX-ZINC04937786

 MMsINC code: MMs00406046
Type: Neutral
Formula: C16H17Cl2N3O3S
SMILES:   Clc1cc(ccc1Cl)CN(S(=O)(=O)C)CC(=O)NCc1ccncc1
InChI:   InChI=1/C16H17Cl2N3O3S/c1-25(23,24)21(10-13-2-3-14(17)15(18)8-13)11-16(22)20-9-12-4-6-19-7-5-12/h2-8H,9-11H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.302 g/mol  logS: -3.39339  SlogP: 2.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574554  Sterimol/B1: 2.46962  Sterimol/B2: 3.10835  Sterimol/B3: 4.09279
  Sterimol/B4: 9.32029  Sterimol/L: 17.6393 
 
 Surface and Volume Properties
  Accessible surface: 621.606  Positive charged surface: 327.932  Negative charged surface: 293.674  Volume: 338.625
  Hydrophobic surface: 506.613  Hydrophilic surface: 114.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.