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IFLAB-ZINC04167301

 MMsINC code: MMs02024690
Type: Neutral
Formula: C17H12N4OS3
SMILES:   s1c2c(nc1NC(=O)CSc1snc(n1)-c1ccccc1)cccc2
InChI:   InChI=1/C17H12N4OS3/c22-14(19-16-18-12-8-4-5-9-13(12)24-16)10-23-17-20-15(21-25-17)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=71.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.508 g/mol  logS: -8.31343  SlogP: 4.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00110881  Sterimol/B1: 2.37478  Sterimol/B2: 2.37531  Sterimol/B3: 3.48736
  Sterimol/B4: 4.79977  Sterimol/L: 22.3529 
 
 Surface and Volume Properties
  Accessible surface: 631.587  Positive charged surface: 338.15  Negative charged surface: 293.437  Volume: 331.125
  Hydrophobic surface: 464.323  Hydrophilic surface: 167.264
 
 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.