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PUBCHEM-ZINC06060175

 MMsINC code: MMs03517946
Type: Neutral
Formula: C22H24ClN5O4S
SMILES:   Clc1cc(OC)c(N\C(=N\S(=O)(=O)c2ccc(cc2)C)\Nc2nc(cc(n2)C)C)cc1
OC
InChI:   InChI=1/C22H24ClN5O4S/c1-13-6-8-16(9-7-13)33(29,30)28-22(27-21-24-14(2)10-15(3)25-21)26-18-12-19(31-4)17(23)11-20(18)32-5/h6-12H,1-5H3,(H2,24,25,26,27,28)

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Potential Energy
Epot(MMFF94)=94.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.984 g/mol  logS: -6.83412  SlogP: 4.34136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414935  Sterimol/B1: 3.60643  Sterimol/B2: 3.64273  Sterimol/B3: 5.46329
  Sterimol/B4: 8.60364  Sterimol/L: 17.3769 
 
 Surface and Volume Properties
  Accessible surface: 706.02  Positive charged surface: 425.606  Negative charged surface: 280.414  Volume: 428.75
  Hydrophobic surface: 599.793  Hydrophilic surface: 106.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.