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ASINEX-ZINC02565362

 MMsINC code: MMs00274857
Type: Ionized
Formula: C12H7N2O6S2-
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])ccc2O)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C12H8N2O6S2/c15-8-2-1-7(14(19)20)3-6(8)4-9-11(18)13(5-10(16)17)12(21)22-9/h1-4,15H,5H2,(H,16,17)/p-1/b9-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.328 g/mol  logS: -4.92252  SlogP: 0.2515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07166  Sterimol/B1: 4.02848  Sterimol/B2: 4.17073  Sterimol/B3: 4.60892
  Sterimol/B4: 5.25679  Sterimol/L: 15.8586 
 
 Surface and Volume Properties
  Accessible surface: 509.083  Positive charged surface: 173.278  Negative charged surface: 335.805  Volume: 261.25
  Hydrophobic surface: 168.943  Hydrophilic surface: 340.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00274856
ASINEX-ZINC02565362