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OTAVA-ZINC00048273

 MMsINC code: MMs02553556
Type: Neutral
Formula: C17H19N3O3S
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C17H19N3O3S/c1-12(21)19-7-9-20(10-8-19)17-18-16(22)15(24-17)11-13-3-5-14(23-2)6-4-13/h3-6,11H,7-10H2,1-2H3/b15-11-

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Potential Energy
Epot(MMFF94)=102.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.3526  SlogP: 1.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282896  Sterimol/B1: 2.75336  Sterimol/B2: 2.82755  Sterimol/B3: 3.56524
  Sterimol/B4: 8.68185  Sterimol/L: 16.7344 
 
 Surface and Volume Properties
  Accessible surface: 589.552  Positive charged surface: 397.907  Negative charged surface: 191.645  Volume: 317
  Hydrophobic surface: 434.833  Hydrophilic surface: 154.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.