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ENAMINE-ZINC00959239

 MMsINC code: MMs01236876
Type: Neutral
Formula: C17H12N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)C#N)cc1
InChI:   InChI=1/C17H12N4O3S2/c18-11-12-1-3-13(4-2-12)16(22)20-14-5-7-15(8-6-14)26(23,24)21-17-19-9-10-25-17/h1-10H,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=70.1088 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: 0.0313876  Sterimol/B1: 3.00281  Sterimol/B2: 4.02471  Sterimol/B3: 4.38546
  Sterimol/B4: 5.8555  Sterimol/L: 18.9171 
 
 Surface and Volume Properties
  Accessible surface: 596.644  Positive charged surface: 291.491  Negative charged surface: 305.153  Volume: 322.125
  Hydrophobic surface: 367.217  Hydrophilic surface: 229.427
 
 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.