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PUBCHEM-ZINC00031865

 MMsINC code: MMs02627729
Type: Neutral
Formula: C14H11N3O5S
SMILES:   s1cccc1C(=O)NC1=CC2=C(OC1=O)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C14H11N3O5S/c1-16-11(19)7-6-8(15-10(18)9-4-3-5-23-9)13(20)22-12(7)17(2)14(16)21/h3-6H,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -3.76115  SlogP: 0.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284975  Sterimol/B1: 2.48087  Sterimol/B2: 2.82375  Sterimol/B3: 3.68035
  Sterimol/B4: 6.72498  Sterimol/L: 16.1348 
 
 Surface and Volume Properties
  Accessible surface: 526.238  Positive charged surface: 306.908  Negative charged surface: 219.33  Volume: 273
  Hydrophobic surface: 370.056  Hydrophilic surface: 156.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.