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ENAMINE-ZINC03413023

 MMsINC code: MMs01427055
Type: Neutral
Formula: C16H16N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1[nH]nc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C16H16N4O3S/c1-22-12-6-4-11(5-7-12)15-18-16(20-19-15)24-10-14(21)17-9-13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=61.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.395 g/mol  logS: -6.0346  SlogP: 2.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175894  Sterimol/B1: 2.21196  Sterimol/B2: 3.02327  Sterimol/B3: 3.47317
  Sterimol/B4: 9.84686  Sterimol/L: 17.1513 
 
 Surface and Volume Properties
  Accessible surface: 627.046  Positive charged surface: 378.577  Negative charged surface: 248.469  Volume: 310.875
  Hydrophobic surface: 430.116  Hydrophilic surface: 196.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.