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BACHEM-ZINC02517139

 MMsINC code: MMs00483340
Type: Neutral
Formula: C20H21NO4S
SMILES:   S(CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O)CC
InChI:   InChI=1/C20H21NO4S/c1-2-26-12-18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.457 g/mol  logS: -5.40757  SlogP: 3.7314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107231  Sterimol/B1: 2.22695  Sterimol/B2: 3.40686  Sterimol/B3: 6.85188
  Sterimol/B4: 7.62079  Sterimol/L: 17.6773 
 
 Surface and Volume Properties
  Accessible surface: 655.994  Positive charged surface: 391.387  Negative charged surface: 255.215  Volume: 348.75
  Hydrophobic surface: 480.265  Hydrophilic surface: 175.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00483341
BACHEM-ZINC02517139