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PUBCHEM-ZINC00322756

 MMsINC code: MMs02653915
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccccc1)C(OCC)=O
InChI:   InChI=1/C17H21N3O3S/c1-4-23-16(21)14-11-24-15(19-14)10-20(12(2)3)17(22)18-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=66.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.30783  SlogP: 4.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856204  Sterimol/B1: 3.06135  Sterimol/B2: 4.00288  Sterimol/B3: 6.66736
  Sterimol/B4: 6.95684  Sterimol/L: 14.4312 
 
 Surface and Volume Properties
  Accessible surface: 598.183  Positive charged surface: 358.939  Negative charged surface: 239.244  Volume: 326.75
  Hydrophobic surface: 460.423  Hydrophilic surface: 137.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.