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ASINEX-ZINC00169977

 MMsINC code: MMs00083720
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(CC(=O)Nc1ccccc1)C=1NC(=O)C=C(N=1)COC
InChI:   InChI=1/C14H15N3O3S/c1-20-8-11-7-12(18)17-14(16-11)21-9-13(19)15-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,15,19)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=40.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -4.15231  SlogP: 1.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163911  Sterimol/B1: 2.09063  Sterimol/B2: 2.32426  Sterimol/B3: 3.22614
  Sterimol/B4: 8.53182  Sterimol/L: 16.5258 
 
 Surface and Volume Properties
  Accessible surface: 563.863  Positive charged surface: 358.687  Negative charged surface: 205.175  Volume: 276.25
  Hydrophobic surface: 378.59  Hydrophilic surface: 185.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.