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ENAMINE-ZINC02632364

 MMsINC code: MMs01263164
Type: Neutral
Formula: C17H12N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(ccc2)C#N)cc1
InChI:   InChI=1/C17H12N4O3S2/c18-11-12-2-1-3-13(10-12)16(22)20-14-4-6-15(7-5-14)26(23,24)21-17-19-8-9-25-17/h1-10H,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=67.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.44 g/mol  logS: -4.83901  SlogP: 3.06788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321599  Sterimol/B1: 3.02121  Sterimol/B2: 3.32786  Sterimol/B3: 3.78299
  Sterimol/B4: 7.14392  Sterimol/L: 18.4182 
 
 Surface and Volume Properties
  Accessible surface: 594.944  Positive charged surface: 294.824  Negative charged surface: 300.12  Volume: 322.125
  Hydrophobic surface: 365.394  Hydrophilic surface: 229.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.