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ASINEX-ZINC04984101

 MMsINC code: MMs00422056
Type: Neutral
Formula: C16H21N3OS
SMILES:   S(CCCNCc1ccc(OCC)cc1)c1ncccn1
InChI:   InChI=1/C16H21N3OS/c1-2-20-15-7-5-14(6-8-15)13-17-9-4-12-21-16-18-10-3-11-19-16/h3,5-8,10-11,17H,2,4,9,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -4.02508  SlogP: 3.4137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273745  Sterimol/B1: 2.67764  Sterimol/B2: 3.44815  Sterimol/B3: 3.61775
  Sterimol/B4: 4.75636  Sterimol/L: 21.6615 
 
 Surface and Volume Properties
  Accessible surface: 617.033  Positive charged surface: 442.223  Negative charged surface: 174.81  Volume: 307.625
  Hydrophobic surface: 498.928  Hydrophilic surface: 118.105
 
 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


MMs00422057
ASINEX-ZINC04984101