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ASINEX-ZINC01340082

 MMsINC code: MMs00239506
Type: Neutral
Formula: C19H24ClN3O2S
SMILES:   Clc1ccc(cc1)-c1n(CC(C)C)c(SCC(=O)N2CCOCC2)nc1
InChI:   InChI=1/C19H24ClN3O2S/c1-14(2)12-23-17(15-3-5-16(20)6-4-15)11-21-19(23)26-13-18(24)22-7-9-25-10-8-22/h3-6,11,14H,7-10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.939 g/mol  logS: -5.72453  SlogP: 4.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328586  Sterimol/B1: 2.38174  Sterimol/B2: 3.02483  Sterimol/B3: 4.18319
  Sterimol/B4: 7.74778  Sterimol/L: 19.8202 
 
 Surface and Volume Properties
  Accessible surface: 641.604  Positive charged surface: 422.388  Negative charged surface: 219.217  Volume: 368
  Hydrophobic surface: 527.771  Hydrophilic surface: 113.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.