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ASINEX-ZINC03885404

 MMsINC code: MMs00291892
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(N)ccc1N1CCOCC1
InChI:   InChI=1/C17H21N3O4S/c1-23-15-5-3-14(4-6-15)19-25(21,22)17-12-13(18)2-7-16(17)20-8-10-24-11-9-20/h2-7,12,19H,8-11,18H2,1H3

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Potential Energy
Epot(MMFF94)=141.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -3.03687  SlogP: 1.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172727  Sterimol/B1: 2.4393  Sterimol/B2: 4.86588  Sterimol/B3: 6.28308
  Sterimol/B4: 6.50732  Sterimol/L: 15.2792 
 
 Surface and Volume Properties
  Accessible surface: 563.859  Positive charged surface: 394.709  Negative charged surface: 169.15  Volume: 324.625
  Hydrophobic surface: 405.17  Hydrophilic surface: 158.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.