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IFLAB-ZINC02457891

 MMsINC code: MMs01990905
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1ccc(N)cc1
InChI:   InChI=1/C17H21N3O3S/c1-23-16-6-4-15(5-7-16)19-10-12-20(13-11-19)24(21,22)17-8-2-14(18)3-9-17/h2-9H,10-13,18H2,1H3

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Potential Energy
Epot(MMFF94)=140.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -2.94029  SlogP: 1.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392552  Sterimol/B1: 3.14553  Sterimol/B2: 3.15525  Sterimol/B3: 4.52753
  Sterimol/B4: 4.6618  Sterimol/L: 19.6517 
 
 Surface and Volume Properties
  Accessible surface: 579.698  Positive charged surface: 390.228  Negative charged surface: 189.471  Volume: 318.625
  Hydrophobic surface: 443.233  Hydrophilic surface: 136.465
 
 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.