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NCID-ZINC01654480

 MMsINC code: MMs02293181
Type: Ionized
Formula: C14H6N2O8S-2
SMILES:   S(c1cc(C(=O)[O-])c([N+](=O)[O-])cc1)c1cc(C(=O)[O-])c([N+](=O
)[O-])cc1
InChI:   InChI=1/C14H8N2O8S/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.274 g/mol  logS: -6.2703  SlogP: 0.3812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11171  Sterimol/B1: 2.73749  Sterimol/B2: 3.38449  Sterimol/B3: 4.31388
  Sterimol/B4: 6.41482  Sterimol/L: 15.0298 
 
 Surface and Volume Properties
  Accessible surface: 526.721  Positive charged surface: 141.356  Negative charged surface: 385.365  Volume: 274.625
  Hydrophobic surface: 180.641  Hydrophilic surface: 346.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02293180
NCID-ZINC01654480