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NCID-ZINC05203257

 MMsINC code: MMs02448777
Type: Neutral
Formula: C25H31NO5S
SMILES:   S(CCCC)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C25H31NO5S/c1-6-7-12-32-22-11-9-17-18(14-20(22)28)19(26-15(2)27)10-8-16-13-21(29-3)24(30-4)25(31-5)23(16)17/h9,11,13-14,19H,6-8,10,12H2,1-5H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.591 g/mol  logS: -6.19361  SlogP: 4.47297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125861  Sterimol/B1: 4.26866  Sterimol/B2: 5.18177  Sterimol/B3: 5.37807
  Sterimol/B4: 8.93778  Sterimol/L: 18.6308 
 
 Surface and Volume Properties
  Accessible surface: 746.386  Positive charged surface: 550.358  Negative charged surface: 196.029  Volume: 439.875
  Hydrophobic surface: 600.569  Hydrophilic surface: 145.817
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.