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ASINEX-ZINC00551392

 MMsINC code: MMs00139093
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)C(C)C)ccc1
InChI:   InChI=1/C14H15N3O2S/c1-9(2)12(18)16-11-5-3-4-10(8-11)13(19)17-14-15-6-7-20-14/h3-9H,1-2H3,(H,16,18)(H,15,17,19)

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Potential Energy
Epot(MMFF94)=62.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.43923  SlogP: 2.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318559  Sterimol/B1: 2.54878  Sterimol/B2: 2.68651  Sterimol/B3: 4.15008
  Sterimol/B4: 7.87283  Sterimol/L: 16.3284 
 
 Surface and Volume Properties
  Accessible surface: 519.263  Positive charged surface: 311.834  Negative charged surface: 207.428  Volume: 266.625
  Hydrophobic surface: 378.393  Hydrophilic surface: 140.87
 
 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.