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MAYBRIDGE-ZINC01039008

 MMsINC code: MMs02153029
Type: Ionized
Formula: C19H14NO4S-
SMILES:   S(=O)(c1ccccc1C(=O)NC)c1c2c(cccc2C(=O)[O-])ccc1
InChI:   InChI=1/C19H15NO4S/c1-20-18(21)13-8-2-3-10-15(13)25(24)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/p-1/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.75277  SlogP: 1.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255189  Sterimol/B1: 2.24493  Sterimol/B2: 2.48924  Sterimol/B3: 6.78838
  Sterimol/B4: 7.46318  Sterimol/L: 14.105 
 
 Surface and Volume Properties
  Accessible surface: 511.307  Positive charged surface: 266.358  Negative charged surface: 239.901  Volume: 315
  Hydrophobic surface: 398.523  Hydrophilic surface: 112.784
 
 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:


MMs02153028
MAYBRIDGE-ZINC01039008