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ENAMINE-ZINC03432021

 MMsINC code: MMs01438297
Type: Ionized
Formula: C22H22N3O2S+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+](CCOc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C22H21N3O2S/c1-25(12-13-27-17-10-6-3-7-11-17)14-19-23-21(26)20-18(15-28-22(20)24-19)16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,23,24,26)/p+1

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Potential Energy
Epot(MMFF94)=68.2926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -6.30106  SlogP: 2.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409848  Sterimol/B1: 2.11361  Sterimol/B2: 2.75958  Sterimol/B3: 4.76601
  Sterimol/B4: 8.19079  Sterimol/L: 19.5326 
 
 Surface and Volume Properties
  Accessible surface: 665.356  Positive charged surface: 416.063  Negative charged surface: 249.292  Volume: 379.5
  Hydrophobic surface: 565.281  Hydrophilic surface: 100.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01438296
ENAMINE-ZINC03432021