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ENAMINE-ZINC06315483

 MMsINC code: MMs01661313
Type: Neutral
Formula: C18H16N3S2+
SMILES:   s1cc(nc1-c1ccccc1)CSc1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C18H15N3S2/c1-21-16-10-6-5-9-15(16)20-18(21)23-12-14-11-22-17(19-14)13-7-3-2-4-8-13/h2-11H,12H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=34.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -6.77345  SlogP: 5.0338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153697  Sterimol/B1: 2.80494  Sterimol/B2: 2.86479  Sterimol/B3: 3.11059
  Sterimol/B4: 7.31378  Sterimol/L: 18.418 
 
 Surface and Volume Properties
  Accessible surface: 601.959  Positive charged surface: 345.194  Negative charged surface: 256.764  Volume: 321.625
  Hydrophobic surface: 487.755  Hydrophilic surface: 114.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01661314
ENAMINE-ZINC06315483