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IFLAB-ZINC02917613

 MMsINC code: MMs02003680
Type: Neutral
Formula: C18H14N4OS3
SMILES:   s1c2c(nc1NC(=O)CSc1snc(n1)-c1ccccc1C)cccc2
InChI:   InChI=1/C18H14N4OS3/c1-11-6-2-3-7-12(11)16-21-18(26-22-16)24-10-15(23)20-17-19-13-8-4-5-9-14(13)25-17/h2-9H,10H2,1H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=80.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -8.78735  SlogP: 4.85402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113349  Sterimol/B1: 2.16967  Sterimol/B2: 2.25994  Sterimol/B3: 3.86465
  Sterimol/B4: 6.39886  Sterimol/L: 22.2984 
 
 Surface and Volume Properties
  Accessible surface: 645.177  Positive charged surface: 351.88  Negative charged surface: 293.297  Volume: 343
  Hydrophobic surface: 491.184  Hydrophilic surface: 153.993
 
 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.