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PUBCHEM-ZINC02693657

 MMsINC code: MMs02910803
Type: Neutral
Formula: C22H24N4O5S2
SMILES:   S(=O)(=O)(c1cnc(SCC(=O)Nc2cc(OC)c(OC)cc2)nc1N)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H24N4O5S2/c1-13-5-7-16(9-14(13)2)33(28,29)19-11-24-22(26-21(19)23)32-12-20(27)25-15-6-8-17(30-3)18(10-15)31-4/h5-11H,12H2,1-4H3,(H,25,27)(H2,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.589 g/mol  logS: -6.9526  SlogP: 3.25644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560004  Sterimol/B1: 2.6661  Sterimol/B2: 3.99417  Sterimol/B3: 5.8717
  Sterimol/B4: 7.02296  Sterimol/L: 23.149 
 
 Surface and Volume Properties
  Accessible surface: 779.403  Positive charged surface: 508.921  Negative charged surface: 270.482  Volume: 427.875
  Hydrophobic surface: 548.413  Hydrophilic surface: 230.99
 
 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.