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ENAMINE-ZINC06820896

 MMsINC code: MMs01700224
Type: Neutral
Formula: C15H19N2S+
SMILES:   s1cccc1/C(=[NH+]\C)/Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C15H18N2S/c1-10-8-11(2)14(12(3)9-10)17-15(16-4)13-6-5-7-18-13/h5-9H,1-4H3,(H,16,17)/p+1

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Potential Energy
Epot(MMFF94)=45.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.397 g/mol  logS: -4.02678  SlogP: 2.24246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255945  Sterimol/B1: 4.38612  Sterimol/B2: 4.64305  Sterimol/B3: 5.10717
  Sterimol/B4: 5.43371  Sterimol/L: 12.7611 
 
 Surface and Volume Properties
  Accessible surface: 497.464  Positive charged surface: 328.974  Negative charged surface: 168.489  Volume: 270.75
  Hydrophobic surface: 446.17  Hydrophilic surface: 51.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01700225
ENAMINE-ZINC06820896