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OTAVA-ZINC01926256

 MMsINC code: MMs02568221
Type: Neutral
Formula: C19H15NO7S2
SMILES:   S(CC(O)=O)c1cc(NS(=O)(=O)c2ccc(cc2)C(O)=O)c2c(cccc2)c1O
InChI:   InChI=1/C19H15NO7S2/c21-17(22)10-28-16-9-15(13-3-1-2-4-14(13)18(16)23)20-29(26,27)12-7-5-11(6-8-12)19(24)25/h1-9,20,23H,10H2,(H,21,22)(H,24,25)

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Potential Energy
Epot(MMFF94)=89.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.461 g/mol  logS: -5.54929  SlogP: 3.2211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384302  Sterimol/B1: 2.41087  Sterimol/B2: 5.04439  Sterimol/B3: 5.45739
  Sterimol/B4: 12.0055  Sterimol/L: 12.9848 
 
 Surface and Volume Properties
  Accessible surface: 613.986  Positive charged surface: 300.433  Negative charged surface: 305.707  Volume: 353.125
  Hydrophobic surface: 279.753  Hydrophilic surface: 334.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02568222
OTAVA-ZINC01926256