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CHEMDIV-ZINC00426795

 MMsINC code: MMs00851841
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1cccc1-c1[nH+]c2n(c1Nc1c(cccc1C)C)C(=CC=C2)C
InChI:   InChI=1/C20H19N3S/c1-13-7-4-8-14(2)18(13)22-20-19(16-10-6-12-24-16)21-17-11-5-9-15(3)23(17)20/h4-12,22H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.16774  SlogP: 5.27874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264341  Sterimol/B1: 2.22243  Sterimol/B2: 3.2343  Sterimol/B3: 6.61057
  Sterimol/B4: 9.34055  Sterimol/L: 13.5605 
 
 Surface and Volume Properties
  Accessible surface: 557.444  Positive charged surface: 315.651  Negative charged surface: 241.792  Volume: 335.75
  Hydrophobic surface: 523.405  Hydrophilic surface: 34.039
 
 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


MMs00851842
CHEMDIV-ZINC00426795