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IFLAB-ZINC01514687

 MMsINC code: MMs01985029
Type: Neutral
Formula: C27H27N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N1CC(=O)Nc2c(cc(cc2)C)C1c1
ccccc1
InChI:   InChI=1/C27H27N3O5S/c1-19-7-12-24-23(17-19)26(20-5-3-2-4-6-20)30(18-25(31)28-24)27(32)21-8-10-22(11-9-21)36(33,34)29-13-15-35-16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.595 g/mol  logS: -5.99071  SlogP: 3.29532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140588  Sterimol/B1: 2.41173  Sterimol/B2: 4.16883  Sterimol/B3: 6.67142
  Sterimol/B4: 9.17099  Sterimol/L: 17.7296 
 
 Surface and Volume Properties
  Accessible surface: 732.735  Positive charged surface: 436.28  Negative charged surface: 296.455  Volume: 453
  Hydrophobic surface: 568  Hydrophilic surface: 164.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.