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ASINEX-ZINC00410930

 MMsINC code: MMs00128677
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S(CC(=O)NNC(=O)C)c1nc2cc(OC)ccc2cc1CC
InChI:   InChI=1/C16H19N3O3S/c1-4-11-7-12-5-6-13(22-3)8-14(12)17-16(11)23-9-15(21)19-18-10(2)20/h5-8H,4,9H2,1-3H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=79.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -4.49657  SlogP: 2.06517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170836  Sterimol/B1: 2.08163  Sterimol/B2: 2.53461  Sterimol/B3: 3.47014
  Sterimol/B4: 10.6991  Sterimol/L: 17.3151 
 
 Surface and Volume Properties
  Accessible surface: 612.84  Positive charged surface: 393.815  Negative charged surface: 213.056  Volume: 310.125
  Hydrophobic surface: 423.287  Hydrophilic surface: 189.553
 
 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.