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ENAMINE-ZINC03347040

 MMsINC code: MMs01387034
Type: Neutral
Formula: C17H12N4OS3
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2sccc12)-c1ccccc1
InChI:   InChI=1/C17H12N4OS3/c22-14(9-24-16-12-6-7-23-15(12)18-10-19-16)21-17-20-13(8-25-17)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=68.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.508 g/mol  logS: -7.74831  SlogP: 4.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00139274  Sterimol/B1: 2.37196  Sterimol/B2: 2.37714  Sterimol/B3: 4.2506
  Sterimol/B4: 5.08931  Sterimol/L: 21.2426 
 
 Surface and Volume Properties
  Accessible surface: 616.335  Positive charged surface: 302.721  Negative charged surface: 308.079  Volume: 331.375
  Hydrophobic surface: 454.715  Hydrophilic surface: 161.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.