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IFLAB-ZINC04167491

 MMsINC code: MMs02024793
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1snc(n1)-c1ccccc1C)C
InChI:   InChI=1/C19H16N4OS3/c1-11-7-8-14-15(9-11)26-18(20-14)21-16(24)10-25-19-22-17(23-27-19)13-6-4-3-5-12(13)2/h3-9H,10H2,1-2H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=81.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -9.26127  SlogP: 5.16244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117516  Sterimol/B1: 3.04665  Sterimol/B2: 3.25694  Sterimol/B3: 4.25136
  Sterimol/B4: 4.59699  Sterimol/L: 23.0304 
 
 Surface and Volume Properties
  Accessible surface: 681.535  Positive charged surface: 379.992  Negative charged surface: 301.543  Volume: 365.125
  Hydrophobic surface: 531.35  Hydrophilic surface: 150.185
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.