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IBS-ZINC01307568

 MMsINC code: MMs01766938
Type: Neutral
Formula: C26H26N4O4S
SMILES:   S(CC(=O)NCc1occc1)C1=Nc2nc3CC(OCc3cc2C(=O)N1c1ccc(cc1)C)(C)C
InChI:   InChI=1/C26H26N4O4S/c1-16-6-8-18(9-7-16)30-24(32)20-11-17-14-34-26(2,3)12-21(17)28-23(20)29-25(30)35-15-22(31)27-13-19-5-4-10-33-19/h4-11H,12-15H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.584 g/mol  logS: -7.28365  SlogP: 5.06459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493171  Sterimol/B1: 2.08004  Sterimol/B2: 3.54482  Sterimol/B3: 3.79148
  Sterimol/B4: 15.5615  Sterimol/L: 17.4238 
 
 Surface and Volume Properties
  Accessible surface: 809.86  Positive charged surface: 500.232  Negative charged surface: 309.628  Volume: 453.625
  Hydrophobic surface: 603.352  Hydrophilic surface: 206.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.