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CHEMBLOCK-ZINC04619075

 MMsINC code: MMs00562583
Type: Neutral
Formula: C21H25NO5S
SMILES:   S(C)c1cc(OC)c(cc1)C(=O)NC(CC(O)=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H25NO5S/c1-13(2)27-15-7-5-14(6-8-15)18(12-20(23)24)22-21(25)17-10-9-16(28-4)11-19(17)26-3/h5-11,13,18H,12H2,1-4H3,(H,22,25)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -4.95325  SlogP: 4.2456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500987  Sterimol/B1: 3.60527  Sterimol/B2: 3.80275  Sterimol/B3: 5.05171
  Sterimol/B4: 8.65106  Sterimol/L: 17.4572 
 
 Surface and Volume Properties
  Accessible surface: 700.252  Positive charged surface: 440.834  Negative charged surface: 259.418  Volume: 383.125
  Hydrophobic surface: 499.115  Hydrophilic surface: 201.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00562584
CHEMBLOCK-ZINC04619075