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PUBCHEM-ZINC05980423

 MMsINC code: MMs03475716
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1cccc1\C=N/NC(=O)C(Nc1ccc(OCC)cc1)C
InChI:   InChI=1/C16H19N3O2S/c1-3-21-14-8-6-13(7-9-14)18-12(2)16(20)19-17-11-15-5-4-10-22-15/h4-12,18H,3H2,1-2H3,(H,19,20)/b17-11-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=117.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.87252  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331516  Sterimol/B1: 2.67399  Sterimol/B2: 3.00642  Sterimol/B3: 4.1555
  Sterimol/B4: 6.46053  Sterimol/L: 18.2423 
 
 Surface and Volume Properties
  Accessible surface: 589.852  Positive charged surface: 349.399  Negative charged surface: 240.453  Volume: 302.875
  Hydrophobic surface: 445.303  Hydrophilic surface: 144.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.