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ENAMINE-ZINC06510539

 MMsINC code: MMs01667047
Type: Neutral
Formula: C16H12N6OS
SMILES:   s1c2cc(NC(=O)c3cc(-n4nnnc4)ccc3)ccc2nc1C
InChI:   InChI=1/C16H12N6OS/c1-10-18-14-6-5-12(8-15(14)24-10)19-16(23)11-3-2-4-13(7-11)22-9-17-20-21-22/h2-9H,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=87.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.379 g/mol  logS: -3.70072  SlogP: 2.83272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00979602  Sterimol/B1: 2.76769  Sterimol/B2: 2.84439  Sterimol/B3: 3.56046
  Sterimol/B4: 6.0908  Sterimol/L: 18.2486 
 
 Surface and Volume Properties
  Accessible surface: 567.588  Positive charged surface: 264.135  Negative charged surface: 269.35  Volume: 295.625
  Hydrophobic surface: 459.104  Hydrophilic surface: 108.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.