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NCID-ZINC00374564

 MMsINC code: MMs02214495
Type: Neutral
Formula: C12H8N2O4S
SMILES:   S=C1NC(=O)C(=Cc2ccc(cc2)C(O)=O)C(=O)N1
InChI:   InChI=1/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.272 g/mol  logS: -4.03378  SlogP: 0.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426974  Sterimol/B1: 2.43065  Sterimol/B2: 2.49337  Sterimol/B3: 3.37444
  Sterimol/B4: 6.1841  Sterimol/L: 14.7715 
 
 Surface and Volume Properties
  Accessible surface: 453.598  Positive charged surface: 219.504  Negative charged surface: 234.095  Volume: 227
  Hydrophobic surface: 153.372  Hydrophilic surface: 300.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02214496
NCID-ZINC00374564