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ASINEX-ZINC04984215

 MMsINC code: MMs00422117
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCCCSc1ncccn1
InChI:   InChI=1/C19H20ClN3O2S/c1-24-18-6-4-14(12-16(18)20)17-7-5-15(25-17)13-21-8-3-11-26-19-22-9-2-10-23-19/h2,4-7,9-10,12,21H,3,8,11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -6.57891  SlogP: 4.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234474  Sterimol/B1: 2.09609  Sterimol/B2: 3.47792  Sterimol/B3: 3.91496
  Sterimol/B4: 7.90129  Sterimol/L: 22.8745 
 
 Surface and Volume Properties
  Accessible surface: 705.398  Positive charged surface: 458.411  Negative charged surface: 246.987  Volume: 361.5
  Hydrophobic surface: 601.371  Hydrophilic surface: 104.027
 
 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


MMs00422118
ASINEX-ZINC04984215