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PUBCHEM-ZINC02153636

 MMsINC code: MMs02877230
Type: Neutral
Formula: C22H24N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)C(CC)CC)ccc2)cc1
InChI:   InChI=1/C22H24N4O4S2/c1-3-15(4-2)20(27)25-18-7-5-6-16(14-18)21(28)24-17-8-10-19(11-9-17)32(29,30)26-22-23-12-13-31-22/h5-15H,3-4H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)

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Potential Energy
Epot(MMFF94)=89.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.59 g/mol  logS: -6.13151  SlogP: 4.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282028  Sterimol/B1: 3.49138  Sterimol/B2: 4.42004  Sterimol/B3: 5.29811
  Sterimol/B4: 6.37543  Sterimol/L: 21.7247 
 
 Surface and Volume Properties
  Accessible surface: 749.06  Positive charged surface: 431.258  Negative charged surface: 317.802  Volume: 420.25
  Hydrophobic surface: 525.048  Hydrophilic surface: 224.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.