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CHEMDIV-ZINC03911587

 MMsINC code: MMs00920968
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1c(ccc1C)-c1[nH+]c2n(c1Nc1ccccc1C)C(=CC=C2)C
InChI:   InChI=1/C20H19N3S/c1-13-7-4-5-9-16(13)21-20-19(17-12-11-15(3)24-17)22-18-10-6-8-14(2)23(18)20/h4-12,21H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.32066  SlogP: 5.27874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139113  Sterimol/B1: 2.18772  Sterimol/B2: 2.34051  Sterimol/B3: 6.08424
  Sterimol/B4: 8.39238  Sterimol/L: 14.2983 
 
 Surface and Volume Properties
  Accessible surface: 567.374  Positive charged surface: 353.471  Negative charged surface: 213.903  Volume: 336.25
  Hydrophobic surface: 522.261  Hydrophilic surface: 45.113
 
 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


MMs00920969
CHEMDIV-ZINC03911587