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IFLAB-ZINC04078075

 MMsINC code: MMs02013549
Type: Neutral
Formula: C15H11FN4O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1F)NC(=O)c1sccc1
InChI:   InChI=1/C15H11FN4O2S3/c16-9-4-1-2-5-10(9)17-12(21)8-24-15-20-19-14(25-15)18-13(22)11-6-3-7-23-11/h1-7H,8H2,(H,17,21)(H,18,19,22)

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Potential Energy
Epot(MMFF94)=64.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -7.0143  SlogP: 3.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00386603  Sterimol/B1: 2.097  Sterimol/B2: 3.13148  Sterimol/B3: 3.24864
  Sterimol/B4: 5.24829  Sterimol/L: 22.5222 
 
 Surface and Volume Properties
  Accessible surface: 621.169  Positive charged surface: 263.803  Negative charged surface: 357.366  Volume: 318.5
  Hydrophobic surface: 447.762  Hydrophilic surface: 173.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.