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IBS-ZINC02417151

 MMsINC code: MMs01857175
Type: Neutral
Formula: C21H23NO6S
SMILES:   S1CC(NC1c1cc(COc2ccccc2C(OCC)=O)c(OC)cc1)C(O)=O
InChI:   InChI=1/C21H23NO6S/c1-3-27-21(25)15-6-4-5-7-18(15)28-11-14-10-13(8-9-17(14)26-2)19-22-16(12-29-19)20(23)24/h4-10,16,19,22H,3,11-12H2,1-2H3,(H,23,24)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -4.72027  SlogP: 3.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280898  Sterimol/B1: 2.42065  Sterimol/B2: 2.85393  Sterimol/B3: 3.9784
  Sterimol/B4: 12.8712  Sterimol/L: 17.6633 
 
 Surface and Volume Properties
  Accessible surface: 709.251  Positive charged surface: 474.081  Negative charged surface: 235.169  Volume: 383
  Hydrophobic surface: 508.867  Hydrophilic surface: 200.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01857176
IBS-ZINC02417151