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ENAMINE-ZINC06628304

 MMsINC code: MMs01688017
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1cc(nc1NC(=O)C(c1ccccc1)c1ccccc1)CN1CCOCC1
InChI:   InChI=1/C22H23N3O2S/c26-21(20(17-7-3-1-4-8-17)18-9-5-2-6-10-18)24-22-23-19(16-28-22)15-25-11-13-27-14-12-25/h1-10,16,20H,11-15H2,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=123.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.84602  SlogP: 4.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749817  Sterimol/B1: 2.51516  Sterimol/B2: 3.97812  Sterimol/B3: 4.20098
  Sterimol/B4: 8.90738  Sterimol/L: 18.2104 
 
 Surface and Volume Properties
  Accessible surface: 677.81  Positive charged surface: 440.191  Negative charged surface: 237.619  Volume: 377.75
  Hydrophobic surface: 612.31  Hydrophilic surface: 65.5
 
 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


MMs01688018
ENAMINE-ZINC06628304