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COMGENEX-ZINC00320412

 MMsINC code: MMs01121936
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1ccc(C)c1-c1[nH+]c2n(C=CC=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C20H19N3S/c1-13-7-6-8-14(2)17(13)22-20-18(19-15(3)10-12-24-19)21-16-9-4-5-11-23(16)20/h4-12,22H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.02205  SlogP: 5.19706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237888  Sterimol/B1: 2.15778  Sterimol/B2: 3.36121  Sterimol/B3: 6.80493
  Sterimol/B4: 8.95597  Sterimol/L: 13.697 
 
 Surface and Volume Properties
  Accessible surface: 568.466  Positive charged surface: 325.105  Negative charged surface: 243.362  Volume: 335.75
  Hydrophobic surface: 532.258  Hydrophilic surface: 36.208
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01121937
COMGENEX-ZINC00320412