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ENAMINE-ZINC03164963

 MMsINC code: MMs01292264
Type: Neutral
Formula: C22H23N2S+
SMILES:   s1c2c([n+](C)c1\C=C\C=C/1\N(c3c(cccc3)C\1(C)C)C)cccc2
InChI:   InChI=1/C22H23N2S/c1-22(2)16-10-5-6-11-17(16)23(3)20(22)14-9-15-21-24(4)18-12-7-8-13-19(18)25-21/h5-15H,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.506 g/mol  logS: -5.13134  SlogP: 5.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230567  Sterimol/B1: 2.36864  Sterimol/B2: 3.40234  Sterimol/B3: 4.88357
  Sterimol/B4: 6.15063  Sterimol/L: 18.9308 
 
 Surface and Volume Properties
  Accessible surface: 619.277  Positive charged surface: 387.232  Negative charged surface: 232.044  Volume: 357
  Hydrophobic surface: 549.713  Hydrophilic surface: 69.564
 
 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.