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ASINEX-ZINC04553876

 MMsINC code: MMs00351956
Type: Neutral
Formula: C15H11N5O3S
SMILES:   S(=O)(=O)(NC(N)=N)c1ccc(cc1)-c1oc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C15H11N5O3S/c16-8-10(9-17)7-12-3-6-14(23-12)11-1-4-13(5-2-11)24(21,22)20-15(18)19/h1-7H,(H4,18,19,20)

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Potential Energy
Epot(MMFF94)=-15.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.351 g/mol  logS: -5.34849  SlogP: 1.54894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709988  Sterimol/B1: 3.33209  Sterimol/B2: 3.8717  Sterimol/B3: 4.92376
  Sterimol/B4: 5.37941  Sterimol/L: 16.8912 
 
 Surface and Volume Properties
  Accessible surface: 556.267  Positive charged surface: 268.047  Negative charged surface: 288.22  Volume: 289.125
  Hydrophobic surface: 227.784  Hydrophilic surface: 328.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.