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NCID-ZINC01870691

 MMsINC code: MMs02376237
Type: Neutral
Formula: C23H21NO4S
SMILES:   S(C(c1ccccc1)c1ccccc1)CC(NC(Oc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C23H21NO4S/c25-22(26)20(24-23(27)28-19-14-8-3-9-15-19)16-29-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20-21H,16H2,(H,24,27)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -6.09578  SlogP: 4.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143738  Sterimol/B1: 2.43677  Sterimol/B2: 3.55373  Sterimol/B3: 7.47559
  Sterimol/B4: 8.50826  Sterimol/L: 16.9693 
 
 Surface and Volume Properties
  Accessible surface: 700.276  Positive charged surface: 378.646  Negative charged surface: 321.629  Volume: 385.875
  Hydrophobic surface: 553.193  Hydrophilic surface: 147.083
 
 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


MMs02376238
NCID-ZINC01870691