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PUBCHEM-ZINC06357410

 MMsINC code: MMs03683749
Type: Neutral
Formula: C16H18N4O4S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1ccc(OC)cc1)-c1occc1)CC
InChI:   InChI=1/C16H18N4O4S/c1-3-25(21,22)20-16(18-15(19-20)14-5-4-10-24-14)17-11-12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=87.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -4.89728  SlogP: 2.623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616174  Sterimol/B1: 2.07082  Sterimol/B2: 3.02172  Sterimol/B3: 4.24981
  Sterimol/B4: 10.1154  Sterimol/L: 18.8882 
 
 Surface and Volume Properties
  Accessible surface: 627.875  Positive charged surface: 373.219  Negative charged surface: 254.656  Volume: 321.875
  Hydrophobic surface: 481.368  Hydrophilic surface: 146.507
 
 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.