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ENAMINE-ZINC03260195

 MMsINC code: MMs01336276
Type: Neutral
Formula: C17H14N4O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N2Cc3c(cccc3)C2=N)cc1
InChI:   InChI=1/C17H14N4O2S2/c18-16-15-4-2-1-3-12(15)11-21(16)13-5-7-14(8-6-13)25(22,23)20-17-19-9-10-24-17/h1-10,18H,11H2,(H,19,20)/b18-16-

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Potential Energy
Epot(MMFF94)=68.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -4.70525  SlogP: 3.55587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887312  Sterimol/B1: 2.99228  Sterimol/B2: 4.24531  Sterimol/B3: 4.59376
  Sterimol/B4: 5.39016  Sterimol/L: 16.3643 
 
 Surface and Volume Properties
  Accessible surface: 579.785  Positive charged surface: 316.138  Negative charged surface: 263.647  Volume: 316.5
  Hydrophobic surface: 413.453  Hydrophilic surface: 166.332
 
 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.