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IFLAB-ZINC04058973

 MMsINC code: MMs02009694
Type: Neutral
Formula: C19H19N2S+
SMILES:   s1c(C)c([n+](CC=C)c1Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H18N2S/c1-3-14-21-18(16-10-6-4-7-11-16)15(2)22-19(21)20-17-12-8-5-9-13-17/h3-13H,1,14H2,2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -5.55099  SlogP: 5.20702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764853  Sterimol/B1: 2.34811  Sterimol/B2: 2.70372  Sterimol/B3: 4.49635
  Sterimol/B4: 8.1827  Sterimol/L: 16.3563 
 
 Surface and Volume Properties
  Accessible surface: 549.883  Positive charged surface: 319.995  Negative charged surface: 229.888  Volume: 311.25
  Hydrophobic surface: 485.341  Hydrophilic surface: 64.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: no related molecules available.