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ENAMINE-ZINC03432021

 MMsINC code: MMs01438296
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(c2c1N=C(NC2=O)CN(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)

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Potential Energy
Epot(MMFF94)=108.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.32545  SlogP: 4.1993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375072  Sterimol/B1: 2.30729  Sterimol/B2: 3.1288  Sterimol/B3: 4.69933
  Sterimol/B4: 6.90584  Sterimol/L: 20.0089 
 
 Surface and Volume Properties
  Accessible surface: 663.183  Positive charged surface: 402.334  Negative charged surface: 260.849  Volume: 373.625
  Hydrophobic surface: 595.453  Hydrophilic surface: 67.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01438297
ENAMINE-ZINC03432021