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IBS-ZINC02367942

 MMsINC code: MMs01845136
Type: Neutral
Formula: C26H23ClN4O4S
SMILES:   Clc1ccc(S(=O)(=O)c2c3nc4c(nc3n(CCc3cc(OC)c(OC)cc3)c2N)cccc4)
cc1
InChI:   InChI=1/C26H23ClN4O4S/c1-34-21-12-7-16(15-22(21)35-2)13-14-31-25(28)24(36(32,33)18-10-8-17(27)9-11-18)23-26(31)30-20-6-4-3-5-19(20)29-23/h3-12,15H,13-14,28H2,1-2H3

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Potential Energy
Epot(MMFF94)=150.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.013 g/mol  logS: -7.20752  SlogP: 5.17917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528054  Sterimol/B1: 3.95061  Sterimol/B2: 4.64874  Sterimol/B3: 4.72708
  Sterimol/B4: 10.3369  Sterimol/L: 19.4838 
 
 Surface and Volume Properties
  Accessible surface: 800.379  Positive charged surface: 464.359  Negative charged surface: 336.02  Volume: 460.875
  Hydrophobic surface: 673.04  Hydrophilic surface: 127.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.