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NCID-ZINC05810290

 MMsINC code: MMs02499947
Type: Neutral
Formula: C27H26FNO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1ccc(F)cc1)CCc1c2c(OC)c(OC)c(O
C)c1
InChI:   InChI=1/C27H26FNO5S/c1-32-22-13-16-7-11-20(29-27(31)15-5-8-17(28)9-6-15)19-14-21(30)23(35-4)12-10-18(19)24(16)26(34-3)25(22)33-2/h5-6,8-10,12-14,20H,7,11H2,1-4H3,(H,29,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.571 g/mol  logS: -7.20493  SlogP: 4.73567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259772  Sterimol/B1: 2.115  Sterimol/B2: 3.71215  Sterimol/B3: 6.3518
  Sterimol/B4: 12.1425  Sterimol/L: 16.9876 
 
 Surface and Volume Properties
  Accessible surface: 727.65  Positive charged surface: 462.407  Negative charged surface: 265.244  Volume: 451.125
  Hydrophobic surface: 605.402  Hydrophilic surface: 122.248
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.