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CHEMDIV-ZINC06800329

 MMsINC code: MMs01028842
Type: Neutral
Formula: C16H21N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H21N3O4S/c1-11(2)10-17-16(20)15-9-14(18-24(21,22)19(15)3)12-5-7-13(23-4)8-6-12/h5-9,11H,10H2,1-4H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=58.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -3.45443  SlogP: 1.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423574  Sterimol/B1: 2.55653  Sterimol/B2: 3.33084  Sterimol/B3: 3.72407
  Sterimol/B4: 9.82772  Sterimol/L: 15.0012 
 
 Surface and Volume Properties
  Accessible surface: 598.139  Positive charged surface: 382.982  Negative charged surface: 215.157  Volume: 321.125
  Hydrophobic surface: 423.719  Hydrophilic surface: 174.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.