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IFLAB-ZINC04166565

 MMsINC code: MMs02024260
Type: Neutral
Formula: C17H18N6O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1ncnc2n(nnc12)-c1ccccc1
InChI:   InChI=1/C17H18N6O2S/c24-14(18-9-13-7-4-8-25-13)10-26-17-15-16(19-11-20-17)23(22-21-15)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,18,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.5081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.437 g/mol  logS: -4.74214  SlogP: 1.5978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01035  Sterimol/B1: 2.83952  Sterimol/B2: 2.84626  Sterimol/B3: 3.47686
  Sterimol/B4: 4.5719  Sterimol/L: 22.1691 
 
 Surface and Volume Properties
  Accessible surface: 646.953  Positive charged surface: 414.057  Negative charged surface: 232.896  Volume: 337.375
  Hydrophobic surface: 453.182  Hydrophilic surface: 193.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.