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ASINEX-ZINC00833162

 MMsINC code: MMs00186085
Type: Neutral
Formula: C20H22Cl2N4O3S
SMILES:   ClC(Cl)=CC1C(C)(C)C1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C20H22Cl2N4O3S/c1-11-9-12(2)24-19(23-11)26-30(28,29)14-7-5-13(6-8-14)25-18(27)17-15(10-16(21)22)20(17,3)4/h5-10,15,17H,1-4H3,(H,25,27)(H,23,24,26)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=42.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.393 g/mol  logS: -6.43209  SlogP: 4.53284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642914  Sterimol/B1: 3.17415  Sterimol/B2: 3.69039  Sterimol/B3: 5.17816
  Sterimol/B4: 8.17439  Sterimol/L: 19.8839 
 
 Surface and Volume Properties
  Accessible surface: 719.791  Positive charged surface: 357.543  Negative charged surface: 362.248  Volume: 406.25
  Hydrophobic surface: 574.108  Hydrophilic surface: 145.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.