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OTAVA-ZINC05196680

 MMsINC code: MMs02589059
Type: Ionized
Formula: C19H16NO4S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17NO4S/c21-19(22)13-18(15-7-2-1-3-8-15)20-25(23,24)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18,20H,13H2,(H,21,22)/p-1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -5.00685  SlogP: 2.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276525  Sterimol/B1: 2.46906  Sterimol/B2: 4.60952  Sterimol/B3: 4.79148
  Sterimol/B4: 8.59394  Sterimol/L: 14.0059 
 
 Surface and Volume Properties
  Accessible surface: 538.083  Positive charged surface: 266.089  Negative charged surface: 266.785  Volume: 322.75
  Hydrophobic surface: 369.728  Hydrophilic surface: 168.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02589058
OTAVA-ZINC05196680