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ASINEX-ZINC04860907

 MMsINC code: MMs00387602
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)Nc1ccccc1)C=1NC(=O)C(C)=C(N=1)CC
InChI:   InChI=1/C15H17N3O2S/c1-3-12-10(2)14(20)18-15(17-12)21-9-13(19)16-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,16,19)(H,17,18,20)

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Potential Energy
Epot(MMFF94)=35.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.23575  SlogP: 2.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182981  Sterimol/B1: 2.19247  Sterimol/B2: 2.50915  Sterimol/B3: 3.42421
  Sterimol/B4: 7.08112  Sterimol/L: 17.6064 
 
 Surface and Volume Properties
  Accessible surface: 558.818  Positive charged surface: 328.875  Negative charged surface: 229.943  Volume: 285.125
  Hydrophobic surface: 369.701  Hydrophilic surface: 189.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.