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ENAMINE-ZINC05570458

 MMsINC code: MMs01623826
Type: Neutral
Formula: C24H23N2S+
SMILES:   s1c(C)c([n+](CCc2ccccc2)c1Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H22N2S/c1-19-23(21-13-7-3-8-14-21)26(18-17-20-11-5-2-6-12-20)24(27-19)25-22-15-9-4-10-16-22/h2-16H,17-18H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=112.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -6.88413  SlogP: 6.26369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671051  Sterimol/B1: 2.12894  Sterimol/B2: 2.79491  Sterimol/B3: 4.30928
  Sterimol/B4: 11.5098  Sterimol/L: 16.0593 
 
 Surface and Volume Properties
  Accessible surface: 641.556  Positive charged surface: 355.155  Negative charged surface: 286.401  Volume: 378.75
  Hydrophobic surface: 619.338  Hydrophilic surface: 22.218
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.