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ASINEX-ZINC04984101

 MMsINC code: MMs00422057
Type: Ionized
Formula: C16H22N3OS+
SMILES:   S(CCC[NH2+]Cc1ccc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -4.00069  SlogP: 2.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251021  Sterimol/B1: 3.1164  Sterimol/B2: 3.3039  Sterimol/B3: 4.36127
  Sterimol/B4: 4.66434  Sterimol/L: 21.9336 
 
 Surface and Volume Properties
  Accessible surface: 622.703  Positive charged surface: 450.389  Negative charged surface: 172.314  Volume: 310.25
  Hydrophobic surface: 494.021  Hydrophilic surface: 128.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00422056
ASINEX-ZINC04984101