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ASINEX-ZINC04984133

 MMsINC code: MMs00422069
Type: Neutral
Formula: C15H19N3OS
SMILES:   S(CCCNCc1ccc(OC)cc1)c1ncccn1
InChI:   InChI=1/C15H19N3OS/c1-19-14-6-4-13(5-7-14)12-16-8-3-11-20-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.69787  SlogP: 3.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320815  Sterimol/B1: 2.43083  Sterimol/B2: 3.25786  Sterimol/B3: 3.55339
  Sterimol/B4: 4.71623  Sterimol/L: 20.6703 
 
 Surface and Volume Properties
  Accessible surface: 581.191  Positive charged surface: 423.925  Negative charged surface: 157.266  Volume: 289.625
  Hydrophobic surface: 484.847  Hydrophilic surface: 96.344
 
 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


MMs00422070
ASINEX-ZINC04984133