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NCID-ZINC01669794

 MMsINC code: MMs02305858
Type: Ionized
Formula: C17H11N2O6S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc
1
InChI:   InChI=1/C17H12N2O6S/c20-17(11-2-6-15(7-3-11)19(21)22)18-14-5-1-13-10-16(26(23,24)25)8-4-12(13)9-14/h1-10H,(H,18,20)(H,23,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.349 g/mol  logS: -6.14457  SlogP: 2.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151507  Sterimol/B1: 2.45934  Sterimol/B2: 2.69434  Sterimol/B3: 3.62805
  Sterimol/B4: 5.68262  Sterimol/L: 19.545 
 
 Surface and Volume Properties
  Accessible surface: 577.747  Positive charged surface: 204.561  Negative charged surface: 363.623  Volume: 302.375
  Hydrophobic surface: 340.988  Hydrophilic surface: 236.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02305857
NCID-ZINC01669794