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ASINEX-ZINC05017878

 MMsINC code: MMs00436918
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(=O)(=O)(NCc1oc(cc1)\C=C(\C(=O)NC)/C#N)c1ccccc1
InChI:   InChI=1/C16H15N3O4S/c1-18-16(20)12(10-17)9-13-7-8-14(23-13)11-19-24(21,22)15-5-3-2-4-6-15/h2-9,19H,11H2,1H3,(H,18,20)/b12-9-

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Potential Energy
Epot(MMFF94)=15.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -3.93416  SlogP: 1.67748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770901  Sterimol/B1: 2.25461  Sterimol/B2: 3.46958  Sterimol/B3: 4.34435
  Sterimol/B4: 7.87237  Sterimol/L: 17.7139 
 
 Surface and Volume Properties
  Accessible surface: 568.022  Positive charged surface: 305.913  Negative charged surface: 262.109  Volume: 306.75
  Hydrophobic surface: 370.213  Hydrophilic surface: 197.809
 
 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.