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PUBCHEM-ZINC01803708

 MMsINC code: MMs02821189
Type: Neutral
Formula: C21H21N2S2+
SMILES:   s1c2c([n+](C)c1\C=C(\C=C\1/Sc3c(N/1C)cccc3)/CC)cccc2
InChI:   InChI=1/C21H21N2S2/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21/h5-14H,4H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.545 g/mol  logS: -6.02004  SlogP: 5.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125462  Sterimol/B1: 2.43626  Sterimol/B2: 3.25609  Sterimol/B3: 5.57745
  Sterimol/B4: 10.4919  Sterimol/L: 15.5733 
 
 Surface and Volume Properties
  Accessible surface: 612.74  Positive charged surface: 397.294  Negative charged surface: 215.446  Volume: 357.875
  Hydrophobic surface: 527.152  Hydrophilic surface: 85.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.