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IFLAB-ZINC04346980

 MMsINC code: MMs02045629
Type: Neutral
Formula: C16H20N2O2S
SMILES:   s1c(CCNC(=O)c2ccc(OCC)cc2)c(nc1C)C
InChI:   InChI=1/C16H20N2O2S/c1-4-20-14-7-5-13(6-8-14)16(19)17-10-9-15-11(2)18-12(3)21-15/h5-8H,4,9-10H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=56.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -3.0662  SlogP: 3.13111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040723  Sterimol/B1: 2.89132  Sterimol/B2: 3.56157  Sterimol/B3: 4.61671
  Sterimol/B4: 5.4587  Sterimol/L: 19.8145 
 
 Surface and Volume Properties
  Accessible surface: 591.931  Positive charged surface: 369.498  Negative charged surface: 222.433  Volume: 297
  Hydrophobic surface: 506.712  Hydrophilic surface: 85.219
 
 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.