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PUBCHEM-ZINC06223865

 MMsINC code: MMs03618912
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1occc1)-c1ccc(cc1)C)CC
InChI:   InChI=1/C16H18N4O3S/c1-3-24(21,22)20-16(17-11-14-5-4-10-23-14)18-15(19-20)13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=77.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -5.50494  SlogP: 2.92282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399794  Sterimol/B1: 2.24243  Sterimol/B2: 2.58337  Sterimol/B3: 4.06705
  Sterimol/B4: 9.46858  Sterimol/L: 17.0095 
 
 Surface and Volume Properties
  Accessible surface: 615.816  Positive charged surface: 341.817  Negative charged surface: 273.999  Volume: 314.75
  Hydrophobic surface: 484.731  Hydrophilic surface: 131.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.