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ASINEX-ZINC04984205

 MMsINC code: MMs00422113
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1cccc(-c2oc(cc2)CNCCCSc2ncccn2)c1C
InChI:   InChI=1/C19H20ClN3OS/c1-14-16(5-2-6-17(14)20)18-8-7-15(24-18)13-21-9-4-12-25-19-22-10-3-11-23-19/h2-3,5-8,10-11,21H,4,9,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.908 g/mol  logS: -6.689  SlogP: 5.23682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488833  Sterimol/B1: 2.54403  Sterimol/B2: 3.95747  Sterimol/B3: 4.17698
  Sterimol/B4: 6.07214  Sterimol/L: 21.4511 
 
 Surface and Volume Properties
  Accessible surface: 674.948  Positive charged surface: 421.292  Negative charged surface: 253.656  Volume: 354.625
  Hydrophobic surface: 578.481  Hydrophilic surface: 96.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00422114
ASINEX-ZINC04984205