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CHEMSTAR-ZINC04113363

 MMsINC code: MMs01106012
Type: Neutral
Formula: C19H14N2O6S2
SMILES:   S1\C(=C\c2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2)\C(=O)N(CC(O)=O)C
1=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)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.461 g/mol  logS: -6.8423  SlogP: 3.726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601154  Sterimol/B1: 2.52566  Sterimol/B2: 2.69515  Sterimol/B3: 6.46214
  Sterimol/B4: 6.64107  Sterimol/L: 21.0055 
 
 Surface and Volume Properties
  Accessible surface: 671.182  Positive charged surface: 289.65  Negative charged surface: 381.532  Volume: 358
  Hydrophobic surface: 353.326  Hydrophilic surface: 317.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01106013
CHEMSTAR-ZINC04113363