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ENAMINE-ZINC03238147

 MMsINC code: MMs01323198
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NNC(=C)c1ccncc1
InChI:   InChI=1/C18H16N4O3S2/c1-13(14-8-10-19-11-9-14)20-21-18(23)15-4-6-16(7-5-15)22-27(24,25)17-3-2-12-26-17/h2-12,20,22H,1H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=104.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -3.92669  SlogP: 2.8492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853788  Sterimol/B1: 2.7157  Sterimol/B2: 3.53457  Sterimol/B3: 5.41614
  Sterimol/B4: 6.26415  Sterimol/L: 18.6322 
 
 Surface and Volume Properties
  Accessible surface: 637.279  Positive charged surface: 317.507  Negative charged surface: 319.772  Volume: 349.875
  Hydrophobic surface: 447.016  Hydrophilic surface: 190.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.