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CHEMDIV-ZINC00194299

MMsINC code: MMs00837735

Type: Neutral
Formula: C15H15N2S+
SMILES:   s1cccc1-c1[nH+]c2c(n1CC(C)=C)cccc2
InChI:   InChI=1/C15H14N2S/c1-11(2)10-17-13-7-4-3-6-12(13)16-15(17)14-8-5-9-18-14/h3-9H,1,10H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.365 g/mol  logS: -4.49559  SlogP: 4.0264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12924  Sterimol/B1: 2.10181  Sterimol/B2: 2.23918  Sterimol/B3: 5.01485
  Sterimol/B4: 7.08932  Sterimol/L: 13.117 
 
 Surface and Volume Properties
  Accessible surface: 468.842  Positive charged surface: 270.547  Negative charged surface: 198.295  Volume: 255.75
  Hydrophobic surface: 399.629  Hydrophilic surface: 69.213
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00837736
CHEMDIV-ZINC00194299