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CHEMBLOCK-ZINC04619075

 MMsINC code: MMs00562584
Type: Ionized
Formula: C21H24NO5S-
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)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -5.2137  SlogP: 2.9109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129456  Sterimol/B1: 3.45042  Sterimol/B2: 4.58489  Sterimol/B3: 4.91065
  Sterimol/B4: 8.75353  Sterimol/L: 17.6955 
 
 Surface and Volume Properties
  Accessible surface: 700.393  Positive charged surface: 417.448  Negative charged surface: 282.945  Volume: 387.25
  Hydrophobic surface: 498.734  Hydrophilic surface: 201.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00562583
CHEMBLOCK-ZINC04619075