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MDPI-ZINC04280995

 MMsINC code: MMs02186755
Type: Neutral
Formula: C14H8N2O8S2
SMILES:   S(Sc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C14H8N2O8S2/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-26-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.356 g/mol  logS: -6.8532  SlogP: 3.6988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248282  Sterimol/B1: 3.61351  Sterimol/B2: 4.07175  Sterimol/B3: 5.13828
  Sterimol/B4: 6.28676  Sterimol/L: 14.1008 
 
 Surface and Volume Properties
  Accessible surface: 549.909  Positive charged surface: 203.093  Negative charged surface: 346.816  Volume: 293.75
  Hydrophobic surface: 210.84  Hydrophilic surface: 339.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02186756
MDPI-ZINC04280995