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CHEMDIV-ZINC06752545

 MMsINC code: MMs01015749
Type: Neutral
Formula: C16H18N3S+
SMILES:   s1ccc(C)c1CNc1[nH+]c2c(n1CC=C)cccc2
InChI:   InChI=1/C16H17N3S/c1-3-9-19-14-7-5-4-6-13(14)18-16(19)17-11-15-12(2)8-10-20-15/h3-8,10H,1,9,11H2,2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.82123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.407 g/mol  logS: -4.30367  SlogP: 4.15622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875243  Sterimol/B1: 2.11634  Sterimol/B2: 3.71994  Sterimol/B3: 5.74947
  Sterimol/B4: 7.10364  Sterimol/L: 15.1646 
 
 Surface and Volume Properties
  Accessible surface: 543.603  Positive charged surface: 318.352  Negative charged surface: 225.251  Volume: 288.375
  Hydrophobic surface: 441.493  Hydrophilic surface: 102.11
 
 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


MMs01015750
CHEMDIV-ZINC06752545