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CHEMDIV-ZINC00552335

 MMsINC code: MMs00855238
Type: Neutral
Formula: C20H17N2S2+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1ccc(SC)cc1
InChI:   InChI=1/C20H16N2S2/c1-23-16-11-9-15(10-12-16)20-21-18(14-6-3-2-4-7-14)19(22-20)17-8-5-13-24-17/h2-13H,1H3,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.502 g/mol  logS: -8.08468  SlogP: 5.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387363  Sterimol/B1: 3.32134  Sterimol/B2: 3.5997  Sterimol/B3: 5.7025
  Sterimol/B4: 6.30211  Sterimol/L: 17.4577 
 
 Surface and Volume Properties
  Accessible surface: 612.407  Positive charged surface: 325.178  Negative charged surface: 287.229  Volume: 338.25
  Hydrophobic surface: 529.305  Hydrophilic surface: 83.102
 
 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


MMs00855239
CHEMDIV-ZINC00552335