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OTAVA-ZINC01926256

 MMsINC code: MMs02568222
Type: Ionized
Formula: C19H13NO7S2-2
SMILES:   S(CC(=O)[O-])c1cc(NS(=O)(=O)c2ccc(cc2)C(=O)[O-])c2c(cccc2)c1
O
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)/p-2

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Potential Energy
Epot(MMFF94)=52.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.445 g/mol  logS: -6.07019  SlogP: 0.5517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320411  Sterimol/B1: 2.96223  Sterimol/B2: 3.32767  Sterimol/B3: 7.12135
  Sterimol/B4: 7.87423  Sterimol/L: 14.8502 
 
 Surface and Volume Properties
  Accessible surface: 583.823  Positive charged surface: 231.94  Negative charged surface: 345.73  Volume: 350.375
  Hydrophobic surface: 285.68  Hydrophilic surface: 298.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs02568221
OTAVA-ZINC01926256