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CHEMSTAR-ZINC04113363

 MMsINC code: MMs01106013
Type: Ionized
Formula: C19H13N2O6S2-
SMILES:   S1\C(=C\c2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2)\C(=O)N(CC(=O)[O-
])C1=S
InChI:   InChI=1/C19H14N2O6S2/c22-17(23)10-20-18(24)16(29-19(20)28)9-13-2-1-3-15(8-13)27-11-12-4-6-14(7-5-12)21(25)26/h1-9H,10-11H2,(H,22,23)/p-1/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.453 g/mol  logS: -7.10275  SlogP: 2.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670298  Sterimol/B1: 2.26731  Sterimol/B2: 2.71487  Sterimol/B3: 5.91603
  Sterimol/B4: 8.15703  Sterimol/L: 19.846 
 
 Surface and Volume Properties
  Accessible surface: 672.64  Positive charged surface: 274.241  Negative charged surface: 398.399  Volume: 360.875
  Hydrophobic surface: 365.037  Hydrophilic surface: 307.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01106012
CHEMSTAR-ZINC04113363