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PUBCHEM-ZINC01125523

 MMsINC code: MMs02775370
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)C(Oc2cccc(C)c2C)C)cc1
InChI:   InChI=1/C23H26N4O4S/c1-14-7-6-8-21(16(14)3)31-17(4)23(28)26-19-9-11-20(12-10-19)32(29,30)27-22-13-15(2)24-18(5)25-22/h6-13,17H,1-5H3,(H,26,28)(H,24,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -5.57493  SlogP: 3.91708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659402  Sterimol/B1: 3.88846  Sterimol/B2: 4.95163  Sterimol/B3: 5.19664
  Sterimol/B4: 5.50845  Sterimol/L: 21.2333 
 
 Surface and Volume Properties
  Accessible surface: 747.389  Positive charged surface: 430.817  Negative charged surface: 316.573  Volume: 422
  Hydrophobic surface: 581.216  Hydrophilic surface: 166.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.