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PUBCHEM-ZINC03639823

 MMsINC code: MMs03030881
Type: Neutral
Formula: C19H19N2OS2+
SMILES:   s1c2c([n+](C)c1\C=C/1\Sc3cc(ccc3N\1CCO)C)cccc2
InChI:   InChI=1/C19H19N2OS2/c1-13-7-8-15-17(11-13)24-19(21(15)9-10-22)12-18-20(2)14-5-3-4-6-16(14)23-18/h3-8,11-12,22H,9-10H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -4.93998  SlogP: 4.29642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262883  Sterimol/B1: 2.60595  Sterimol/B2: 2.71153  Sterimol/B3: 3.56552
  Sterimol/B4: 8.26218  Sterimol/L: 17.3959 
 
 Surface and Volume Properties
  Accessible surface: 585.139  Positive charged surface: 379.262  Negative charged surface: 205.876  Volume: 331.25
  Hydrophobic surface: 476.45  Hydrophilic surface: 108.689
 
 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.