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PUBCHEM-ZINC03874282

 MMsINC code: MMs03082228
Type: Neutral
Formula: C21H19NO4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H19NO4S/c23-21(24)20(15-16-7-3-1-4-8-16)22-27(25,26)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,22H,15H2,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=72.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -5.47445  SlogP: 3.32777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692534  Sterimol/B1: 2.5191  Sterimol/B2: 3.99769  Sterimol/B3: 4.70918
  Sterimol/B4: 5.30262  Sterimol/L: 18.6838 
 
 Surface and Volume Properties
  Accessible surface: 606.25  Positive charged surface: 302.244  Negative charged surface: 294.607  Volume: 349.25
  Hydrophobic surface: 476.574  Hydrophilic surface: 129.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03082229
PUBCHEM-ZINC03874282