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OTAVA-ZINC00126315

 MMsINC code: MMs02554274
Type: Neutral
Formula: C15H14N2O4S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C15H14N2O4S/c18-13-12(9-10-1-3-11(4-2-10)14(19)20)22-15(16-13)17-5-7-21-8-6-17/h1-4,9H,5-8H2,(H,19,20)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -3.34032  SlogP: 1.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032702  Sterimol/B1: 2.29777  Sterimol/B2: 3.66658  Sterimol/B3: 4.24408
  Sterimol/B4: 4.50709  Sterimol/L: 17.4175 
 
 Surface and Volume Properties
  Accessible surface: 532.181  Positive charged surface: 344.336  Negative charged surface: 187.845  Volume: 277.5
  Hydrophobic surface: 321.533  Hydrophilic surface: 210.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02554275
OTAVA-ZINC00126315