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ENAMINE-ZINC06561370

 MMsINC code: MMs01674824
Type: Tautomer
Formula: C18H23N3O3S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)Nc1ccccc1OC
InChI:   InChI=1/C18H23N3O3S/c1-23-16-6-3-2-5-14(16)20-18(22)19-13-15(17-7-4-12-25-17)21-8-10-24-11-9-21/h2-7,12,15H,8-11,13H2,1H3,(H2,19,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=92.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -3.24251  SlogP: 3.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145627  Sterimol/B1: 2.38435  Sterimol/B2: 4.31395  Sterimol/B3: 5.92806
  Sterimol/B4: 7.46856  Sterimol/L: 15.0773 
 
 Surface and Volume Properties
  Accessible surface: 621.693  Positive charged surface: 441.14  Negative charged surface: 180.552  Volume: 343.75
  Hydrophobic surface: 561.896  Hydrophilic surface: 59.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01674823
ENAMINE-ZINC06561370