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IBS-ZINC02434827

 MMsINC code: MMs01863144
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1cccc(NC(=O)CSc2nc(nc3c2oc2c3cccc2)C)c1C
InChI:   InChI=1/C20H16ClN3O2S/c1-11-14(21)7-5-8-15(11)24-17(25)10-27-20-19-18(22-12(2)23-20)13-6-3-4-9-16(13)26-19/h3-9H,10H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=84.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -7.76469  SlogP: 5.37704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142164  Sterimol/B1: 2.36797  Sterimol/B2: 3.84007  Sterimol/B3: 4.20283
  Sterimol/B4: 6.69203  Sterimol/L: 20.5418 
 
 Surface and Volume Properties
  Accessible surface: 656.334  Positive charged surface: 350.777  Negative charged surface: 300.2  Volume: 352.625
  Hydrophobic surface: 541.946  Hydrophilic surface: 114.388
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.