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CHEMDIV-ZINC04151300

 MMsINC code: MMs00929826
Type: Ionized
Formula: C18H12N2O6S-2
SMILES:   S1C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C18H14N2O6S/c21-15-14(19-13-6-2-5-12(8-13)17(24)25)27-18(26)20(15)9-10-3-1-4-11(7-10)16(22)23/h1-8,14,19H,9H2,(H,22,23)(H,24,25)/p-2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.368 g/mol  logS: -4.94024  SlogP: 0.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989249  Sterimol/B1: 3.15625  Sterimol/B2: 4.62454  Sterimol/B3: 4.91616
  Sterimol/B4: 5.81769  Sterimol/L: 17.0887 
 
 Surface and Volume Properties
  Accessible surface: 600.774  Positive charged surface: 248.997  Negative charged surface: 351.777  Volume: 324.25
  Hydrophobic surface: 294.698  Hydrophilic surface: 306.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00929825
CHEMDIV-ZINC04151300