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CHEMDIV-ZINC02724273

 MMsINC code: MMs00886935
Type: Neutral
Formula: C27H26FN3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N1CC(=O)Nc2c(cc(cc2)C)C1c1
ccc(F)cc1
InChI:   InChI=1/C27H26FN3O5S/c1-18-2-11-24-23(16-18)26(19-3-7-21(28)8-4-19)31(17-25(32)29-24)27(33)20-5-9-22(10-6-20)37(34,35)30-12-14-36-15-13-30/h2-11,16,26H,12-15,17H2,1H3,(H,29,32)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.585 g/mol  logS: -6.28569  SlogP: 3.43442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141327  Sterimol/B1: 2.41452  Sterimol/B2: 4.12968  Sterimol/B3: 6.70267
  Sterimol/B4: 9.15941  Sterimol/L: 17.7343 
 
 Surface and Volume Properties
  Accessible surface: 738.761  Positive charged surface: 426.216  Negative charged surface: 312.545  Volume: 456
  Hydrophobic surface: 574.026  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.