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IBS-ZINC02415579

 MMsINC code: MMs01856663
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(nc3c2oc2c3cccc2)C)c(cc1)C
InChI:   InChI=1/C20H16ClN3O2S/c1-11-7-8-13(21)9-15(11)24-17(25)10-27-20-19-18(22-12(2)23-20)14-5-3-4-6-16(14)26-19/h3-9H,10H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=80.9504 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: 0.0117042  Sterimol/B1: 2.22098  Sterimol/B2: 3.97049  Sterimol/B3: 4.06638
  Sterimol/B4: 7.73497  Sterimol/L: 19.7031 
 
 Surface and Volume Properties
  Accessible surface: 661.218  Positive charged surface: 351.085  Negative charged surface: 304.751  Volume: 352.375
  Hydrophobic surface: 546.582  Hydrophilic surface: 114.636
 
 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.