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ENAMINE-ZINC06648063

 MMsINC code: MMs01689789
Type: Ionized
Formula: C18H20N3OS+
SMILES:   s1cc(c2c1N=C(NC2=O)C([NH+]1CCCC1)C)-c1ccccc1
InChI:   InChI=1/C18H19N3OS/c1-12(21-9-5-6-10-21)16-19-17(22)15-14(11-23-18(15)20-16)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,20,22)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -5.33593  SlogP: 2.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668666  Sterimol/B1: 2.2714  Sterimol/B2: 3.94788  Sterimol/B3: 4.12312
  Sterimol/B4: 6.67709  Sterimol/L: 17.1639 
 
 Surface and Volume Properties
  Accessible surface: 577.298  Positive charged surface: 365.248  Negative charged surface: 212.05  Volume: 315.125
  Hydrophobic surface: 481.343  Hydrophilic surface: 95.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01689788
ENAMINE-ZINC06648063