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PHARMEK-ZINC01796868

 MMsINC code: MMs02622146
Type: Neutral
Formula: C24H26ClN5O4S
SMILES:   Clc1ccc(S(=O)(=O)\N=C(\Nc2ccc(cc2)CC(OC(C)C)=O)/Nc2nc(cc(n2)
C)C)cc1
InChI:   InChI=1/C24H26ClN5O4S/c1-15(2)34-22(31)14-18-5-9-20(10-6-18)28-24(29-23-26-16(3)13-17(4)27-23)30-35(32,33)21-11-7-19(25)8-12-21/h5-13,15H,14H2,1-4H3,(H2,26,27,28,29,30)

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Potential Energy
Epot(MMFF94)=72.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.022 g/mol  logS: -7.35706  SlogP: 4.50981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465764  Sterimol/B1: 3.76005  Sterimol/B2: 4.19711  Sterimol/B3: 4.93383
  Sterimol/B4: 7.5494  Sterimol/L: 22.5602 
 
 Surface and Volume Properties
  Accessible surface: 812.899  Positive charged surface: 460.359  Negative charged surface: 352.54  Volume: 459.625
  Hydrophobic surface: 649.034  Hydrophilic surface: 163.865
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.