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CHEMBRIDGE-ZINC01870903

 MMsINC code: MMs00699361
Type: Ionized
Formula: C12H7N2O5S2-
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C12H8N2O5S2/c15-10(16)6-13-11(17)9(21-12(13)20)5-7-1-3-8(4-2-7)14(18)19/h1-5H,6H2,(H,15,16)/p-1/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.329 g/mol  logS: -5.28447  SlogP: 0.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119983  Sterimol/B1: 2.59045  Sterimol/B2: 3.78517  Sterimol/B3: 4.84951
  Sterimol/B4: 6.12732  Sterimol/L: 14.7505 
 
 Surface and Volume Properties
  Accessible surface: 497.721  Positive charged surface: 173.359  Negative charged surface: 324.362  Volume: 253.75
  Hydrophobic surface: 197.48  Hydrophilic surface: 300.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00699360
CHEMBRIDGE-ZINC01870903