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CHEMBRIDGE-ZINC04395517

 MMsINC code: MMs00769119
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S=C1N(C)C(=O)C(=Cc2ccc(cc2)C(O)=O)C(=O)N1C
InChI:   InChI=1/C14H12N2O4S/c1-15-11(17)10(12(18)16(2)14(15)21)7-8-3-5-9(6-4-8)13(19)20/h3-7H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -3.8218  SlogP: 0.9835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047817  Sterimol/B1: 2.64164  Sterimol/B2: 3.24351  Sterimol/B3: 3.34879
  Sterimol/B4: 5.72891  Sterimol/L: 14.8317 
 
 Surface and Volume Properties
  Accessible surface: 501.062  Positive charged surface: 306.121  Negative charged surface: 194.941  Volume: 262
  Hydrophobic surface: 292.893  Hydrophilic surface: 208.169
 
 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


MMs00769120
CHEMBRIDGE-ZINC04395517