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OTAVA-ZINC05486090

 MMsINC code: MMs02598474
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccccc3OC)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H19N3O3S/c1-10-12(3)25-17-15(10)18(23)21(9-19-17)11(2)16(22)20-13-7-5-6-8-14(13)24-4/h5-9,11H,1-4H3,(H,20,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=90.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.79463  SlogP: 3.51634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099663  Sterimol/B1: 2.73157  Sterimol/B2: 3.11497  Sterimol/B3: 5.77768
  Sterimol/B4: 6.65265  Sterimol/L: 17.2558 
 
 Surface and Volume Properties
  Accessible surface: 603.18  Positive charged surface: 368.311  Negative charged surface: 234.869  Volume: 326.875
  Hydrophobic surface: 498.006  Hydrophilic surface: 105.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.