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PUBCHEM-ZINC02685372

 MMsINC code: MMs02909900
Type: Ionized
Formula: C9H7N2O6S2-
SMILES:   S(CC(=O)[O-])c1c([N+](=O)[O-])cc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O6S2/c1-18-5-2-6(10(14)15)9(19-4-8(12)13)7(3-5)11(16)17/h2-3H,4H2,1H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.295 g/mol  logS: -5.26443  SlogP: 1.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570331  Sterimol/B1: 3.37429  Sterimol/B2: 3.40363  Sterimol/B3: 4.57409
  Sterimol/B4: 5.11764  Sterimol/L: 14.3736 
 
 Surface and Volume Properties
  Accessible surface: 466.068  Positive charged surface: 132.183  Negative charged surface: 333.885  Volume: 227.75
  Hydrophobic surface: 162.268  Hydrophilic surface: 303.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02909899
PUBCHEM-ZINC02685372