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ASINEX-ZINC00793075

 MMsINC code: MMs00165640
Type: Neutral
Formula: C16H18N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C16H18N2O3S/c1-21-15(20)11-7-8-12-13(9-11)22-16(17-12)18-14(19)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=47.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -5.11007  SlogP: 3.6017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181278  Sterimol/B1: 2.84277  Sterimol/B2: 3.23508  Sterimol/B3: 3.43079
  Sterimol/B4: 4.72524  Sterimol/L: 19.3684 
 
 Surface and Volume Properties
  Accessible surface: 567.713  Positive charged surface: 385.379  Negative charged surface: 182.333  Volume: 293.875
  Hydrophobic surface: 460.849  Hydrophilic surface: 106.864
 
 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.