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PUBCHEM-ZINC05417933

 MMsINC code: MMs03262798
Type: Neutral
Formula: C16H20N2O2S
SMILES:   s1cc(nc1NC(=O)CCCCCC)-c1ccccc1O
InChI:   InChI=1/C16H20N2O2S/c1-2-3-4-5-10-15(20)18-16-17-13(11-21-16)12-8-6-7-9-14(12)19/h6-9,11,19H,2-5,10H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=49.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -5.36158  SlogP: 4.4246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0082288  Sterimol/B1: 2.39621  Sterimol/B2: 2.45397  Sterimol/B3: 3.87161
  Sterimol/B4: 4.44023  Sterimol/L: 21.0418 
 
 Surface and Volume Properties
  Accessible surface: 582.064  Positive charged surface: 382.997  Negative charged surface: 199.066  Volume: 297.875
  Hydrophobic surface: 460.801  Hydrophilic surface: 121.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.