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PUBCHEM-ZINC01097883

 MMsINC code: MMs02769435
Type: Neutral
Formula: C24H28N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)COc2ccccc2C(CC)C)cc1
InChI:   InChI=1/C24H28N4O6S/c1-5-16(2)19-8-6-7-9-20(19)34-15-22(29)25-17-10-12-18(13-11-17)35(30,31)28-21-14-23(32-3)27-24(26-21)33-4/h6-14,16H,5,15H2,1-4H3,(H,25,29)(H,26,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.576 g/mol  logS: -7.02754  SlogP: 3.8256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422057  Sterimol/B1: 3.26162  Sterimol/B2: 3.44749  Sterimol/B3: 5.51688
  Sterimol/B4: 8.91694  Sterimol/L: 21.126 
 
 Surface and Volume Properties
  Accessible surface: 810.44  Positive charged surface: 538.552  Negative charged surface: 271.887  Volume: 455.125
  Hydrophobic surface: 589.951  Hydrophilic surface: 220.489
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.