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IFLAB-ZINC04121097

 MMsINC code: MMs02018992
Type: Neutral
Formula: C14H12N4O4S2
SMILES:   s1cc(nc1NC(=O)C1=CN=C2SC=CN2C1=O)CC(OCC)=O
InChI:   InChI=1/C14H12N4O4S2/c1-2-22-10(19)5-8-7-24-13(16-8)17-11(20)9-6-15-14-18(12(9)21)3-4-23-14/h3-4,6-7H,2,5H2,1H3,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=49.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.406 g/mol  logS: -3.60162  SlogP: 1.48727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189841  Sterimol/B1: 2.88443  Sterimol/B2: 3.12149  Sterimol/B3: 3.68127
  Sterimol/B4: 7.56724  Sterimol/L: 18.6137 
 
 Surface and Volume Properties
  Accessible surface: 588.988  Positive charged surface: 328.316  Negative charged surface: 260.672  Volume: 297.25
  Hydrophobic surface: 360.544  Hydrophilic surface: 228.444
 
 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.