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CHEMSTAR-ZINC03150558

 MMsINC code: MMs01084335
Type: Neutral
Formula: C18H15NO7S2
SMILES:   S(Oc1cc(S(O)(=O)=O)cc2c1cc(NC(=O)C)cc2)(=O)(=O)c1ccccc1
InChI:   InChI=1/C18H15NO7S2/c1-12(20)19-14-8-7-13-9-16(27(21,22)23)11-18(17(13)10-14)26-28(24,25)15-5-3-2-4-6-15/h2-11H,1H3,(H,19,20)(H,21,22,23)

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Potential Energy
Epot(MMFF94)=98.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.45 g/mol  logS: -5.61961  SlogP: 2.2469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100372  Sterimol/B1: 2.8993  Sterimol/B2: 3.28033  Sterimol/B3: 4.64215
  Sterimol/B4: 7.70243  Sterimol/L: 14.9512 
 
 Surface and Volume Properties
  Accessible surface: 560.392  Positive charged surface: 254.621  Negative charged surface: 300.135  Volume: 337.625
  Hydrophobic surface: 335.222  Hydrophilic surface: 225.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01084336
CHEMSTAR-ZINC03150558