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CHEMDIV-ZINC06800331

 MMsINC code: MMs01028844
Type: Neutral
Formula: C16H21N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N(CC)CC)c1ccc(OC)cc1
InChI:   InChI=1/C16H21N3O4S/c1-5-19(6-2)16(20)15-11-14(17-24(21,22)18(15)3)12-7-9-13(23-4)10-8-12/h7-11H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=58.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -3.27211  SlogP: 1.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091898  Sterimol/B1: 2.82474  Sterimol/B2: 3.21664  Sterimol/B3: 5.25369
  Sterimol/B4: 7.5645  Sterimol/L: 16.6785 
 
 Surface and Volume Properties
  Accessible surface: 574.333  Positive charged surface: 371.718  Negative charged surface: 202.614  Volume: 320.5
  Hydrophobic surface: 419.61  Hydrophilic surface: 154.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.