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PUBCHEM-ZINC00944187

 MMsINC code: MMs02743999
Type: Neutral
Formula: C23H20ClN5O4S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc
1
InChI:   InChI=1/C23H20ClN5O4S/c1-13-12-20(26-15(3)25-13)29-34(31,32)17-10-8-16(9-11-17)27-23(30)21-14(2)33-28-22(21)18-6-4-5-7-19(18)24/h4-12H,1-3H3,(H,27,30)(H,25,26,29)

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Potential Energy
Epot(MMFF94)=74.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.963 g/mol  logS: -6.62572  SlogP: 4.76336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776053  Sterimol/B1: 3.01553  Sterimol/B2: 5.37433  Sterimol/B3: 5.85718
  Sterimol/B4: 7.33541  Sterimol/L: 18.7676 
 
 Surface and Volume Properties
  Accessible surface: 759.952  Positive charged surface: 373.176  Negative charged surface: 386.776  Volume: 427.375
  Hydrophobic surface: 603.799  Hydrophilic surface: 156.153
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.