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IFLAB-ZINC02699472

 MMsINC code: MMs01995791
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1cc(NC(=O)CSc2nc3c(nc2C)cccc3)ccc1C
InChI:   InChI=1/C18H16ClN3OS/c1-11-7-8-13(9-14(11)19)21-17(23)10-24-18-12(2)20-15-5-3-4-6-16(15)22-18/h3-9H,10H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=103.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -5.22132  SlogP: 4.63084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131071  Sterimol/B1: 2.60968  Sterimol/B2: 3.46847  Sterimol/B3: 5.24288
  Sterimol/B4: 5.25512  Sterimol/L: 19.0881 
 
 Surface and Volume Properties
  Accessible surface: 616.006  Positive charged surface: 335.522  Negative charged surface: 280.484  Volume: 325.75
  Hydrophobic surface: 512.099  Hydrophilic surface: 103.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.