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IBS-ZINC00943986

 MMsINC code: MMs01758543
Type: Neutral
Formula: C21H21ClN4O4S
SMILES:   Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(nc(c3)C)C)cc2)cc1
InChI:   InChI=1/C21H21ClN4O4S/c1-13-10-16(22)4-9-19(13)30-12-21(27)25-17-5-7-18(8-6-17)31(28,29)26-20-11-14(2)23-15(3)24-20/h4-11H,12H2,1-3H3,(H,25,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=64.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.942 g/mol  logS: -5.50809  SlogP: 3.87356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463202  Sterimol/B1: 3.69533  Sterimol/B2: 4.33249  Sterimol/B3: 4.42761
  Sterimol/B4: 6.80894  Sterimol/L: 21.8933 
 
 Surface and Volume Properties
  Accessible surface: 731.12  Positive charged surface: 393.038  Negative charged surface: 338.082  Volume: 403.375
  Hydrophobic surface: 572.437  Hydrophilic surface: 158.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.