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OTAVA-ZINC04147399

 MMsINC code: MMs02582919
Type: Ionized
Formula: C21H12NO6S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(=O)c1c(cccc1)C2=
O
InChI:   InChI=1/C21H13NO6S/c23-19-15-3-1-2-4-16(15)20(24)18-11-14(9-10-17(18)19)29(27,28)22-13-7-5-12(6-8-13)21(25)26/h1-11,22H,(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -5.77669  SlogP: 1.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193519  Sterimol/B1: 4.31423  Sterimol/B2: 4.42409  Sterimol/B3: 5.02621
  Sterimol/B4: 7.13575  Sterimol/L: 14.5875 
 
 Surface and Volume Properties
  Accessible surface: 602.297  Positive charged surface: 262.729  Negative charged surface: 339.569  Volume: 341.875
  Hydrophobic surface: 357.118  Hydrophilic surface: 245.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs02582918
OTAVA-ZINC04147399