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PUBCHEM-ZINC01804329

 MMsINC code: MMs02821218
Type: Neutral
Formula: C21H23N2OS2+
SMILES:   s1c2cc(ccc2[n+](CC)c1\C=C/1\Sc2c(N\1CC)cccc2)CCO
InChI:   InChI=1/C21H23N2OS2/c1-3-22-16-7-5-6-8-18(16)25-20(22)14-21-23(4-2)17-10-9-15(11-12-24)13-19(17)26-21/h5-10,13-14,24H,3-4,11-12H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=159.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.56 g/mol  logS: -5.15551  SlogP: 4.94047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746732  Sterimol/B1: 2.24746  Sterimol/B2: 2.97683  Sterimol/B3: 4.52766
  Sterimol/B4: 9.13953  Sterimol/L: 17.3296 
 
 Surface and Volume Properties
  Accessible surface: 617.068  Positive charged surface: 376.089  Negative charged surface: 240.979  Volume: 364.625
  Hydrophobic surface: 462.326  Hydrophilic surface: 154.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.