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OTAVA-ZINC05234948

 MMsINC code: MMs02589783
Type: Ionized
Formula: C19H14NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1ccccc1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H15NO4S/c21-19(22)16-8-12-18(13-9-16)25(23,24)20-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13,20H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.70295  SlogP: 2.5179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129352  Sterimol/B1: 3.65728  Sterimol/B2: 4.09396  Sterimol/B3: 5.00171
  Sterimol/B4: 6.0561  Sterimol/L: 14.5171 
 
 Surface and Volume Properties
  Accessible surface: 570.349  Positive charged surface: 264.615  Negative charged surface: 303.158  Volume: 317.625
  Hydrophobic surface: 396.729  Hydrophilic surface: 173.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02589782
OTAVA-ZINC05234948