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IBS-ZINC05342520

 MMsINC code: MMs01940281
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1cccc(NC(=O)CSc2nc(nc3c2oc2c3cccc2)CC)c1C
InChI:   InChI=1/C21H18ClN3O2S/c1-3-17-24-19-13-7-4-5-10-16(13)27-20(19)21(25-17)28-11-18(26)23-15-9-6-8-14(22)12(15)2/h4-10H,3,11H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=83.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -7.96646  SlogP: 5.63099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222354  Sterimol/B1: 2.02539  Sterimol/B2: 2.56264  Sterimol/B3: 4.50255
  Sterimol/B4: 9.51977  Sterimol/L: 20.6904 
 
 Surface and Volume Properties
  Accessible surface: 690.334  Positive charged surface: 377.196  Negative charged surface: 307.443  Volume: 368.25
  Hydrophobic surface: 556.355  Hydrophilic surface: 133.979
 
 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.