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NCID-ZINC05552388

 MMsINC code: MMs02474604
Type: Neutral
Formula: C27H27NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1ccccc1)CCc1c2c(OC)c(OC)c(OC)c
1
InChI:   InChI=1/C27H27NO5S/c1-31-22-14-17-10-12-20(28-27(30)16-8-6-5-7-9-16)19-15-21(29)23(34-4)13-11-18(19)24(17)26(33-3)25(22)32-2/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.581 g/mol  logS: -6.90995  SlogP: 4.59657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203906  Sterimol/B1: 2.17523  Sterimol/B2: 3.95044  Sterimol/B3: 5.61379
  Sterimol/B4: 12.7255  Sterimol/L: 17.2319 
 
 Surface and Volume Properties
  Accessible surface: 741.248  Positive charged surface: 495.834  Negative charged surface: 245.414  Volume: 447.25
  Hydrophobic surface: 625.008  Hydrophilic surface: 116.24
 
 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.