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CHEMBRIDGE-ZINC02393934

 MMsINC code: MMs00708717
Type: Neutral
Formula: C16H20N3S+
SMILES:   s1cccc1CNc1[nH+]c2c(n1CCCC)cccc2
InChI:   InChI=1/C16H19N3S/c1-2-3-10-19-15-9-5-4-8-14(15)18-16(19)17-12-13-7-6-11-20-13/h4-9,11H,2-3,10,12H2,1H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.423 g/mol  logS: -4.69117  SlogP: 4.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791547  Sterimol/B1: 2.50071  Sterimol/B2: 2.6402  Sterimol/B3: 4.61469
  Sterimol/B4: 10.0224  Sterimol/L: 15.2087 
 
 Surface and Volume Properties
  Accessible surface: 562.387  Positive charged surface: 351.614  Negative charged surface: 210.774  Volume: 292.125
  Hydrophobic surface: 486.036  Hydrophilic surface: 76.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00708718
CHEMBRIDGE-ZINC02393934