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PUBCHEM-ZINC03639866

 MMsINC code: MMs03030893
Type: Neutral
Formula: C19H19N2OS2+
SMILES:   s1c2c([n+](CCO)c1\C=C/1\Sc3c(N\1C)cc(cc3)C)cccc2
InChI:   InChI=1/C19H19N2OS2/c1-13-7-8-17-15(11-13)20(2)18(23-17)12-19-21(9-10-22)14-5-3-4-6-16(14)24-19/h3-8,11-12,22H,9-10H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=120.196 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: 0.0190798  Sterimol/B1: 2.64493  Sterimol/B2: 2.81173  Sterimol/B3: 5.42755
  Sterimol/B4: 5.64249  Sterimol/L: 17.7051 
 
 Surface and Volume Properties
  Accessible surface: 595.997  Positive charged surface: 370.928  Negative charged surface: 225.069  Volume: 332.25
  Hydrophobic surface: 489.958  Hydrophilic surface: 106.039
 
 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


MMs03030894
PUBCHEM-ZINC03639866