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PHARMEK-ZINC01885795

 MMsINC code: MMs02623918
Type: Neutral
Formula: C22H18ClN5O5S3
SMILES:   Clc1c2c(sc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc3nc(OC)nc(OC)c3)cc1)
cccc2
InChI:   InChI=1/C22H18ClN5O5S3/c1-32-17-11-16(25-21(26-17)33-2)28-36(30,31)13-9-7-12(8-10-13)24-22(34)27-20(29)19-18(23)14-5-3-4-6-15(14)35-19/h3-11H,1-2H3,(H,25,26,28)(H2,24,27,29,34)

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Potential Energy
Epot(MMFF94)=89.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.067 g/mol  logS: -9.09572  SlogP: 4.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351621  Sterimol/B1: 2.27835  Sterimol/B2: 2.30468  Sterimol/B3: 6.19534
  Sterimol/B4: 8.99888  Sterimol/L: 22.9736 
 
 Surface and Volume Properties
  Accessible surface: 797.011  Positive charged surface: 427.635  Negative charged surface: 363.425  Volume: 451.75
  Hydrophobic surface: 562.215  Hydrophilic surface: 234.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.