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NCID-ZINC01587968

 MMsINC code: MMs02243634
Type: Neutral
Formula: C16H14N2O7S
SMILES:   Sc1nc(C(OC)=O)c(C(=O)c2cc(OC)c(O)cc2)c(n1)C(OC)=O
InChI:   InChI=1/C16H14N2O7S/c1-23-9-6-7(4-5-8(9)19)13(20)10-11(14(21)24-2)17-16(26)18-12(10)15(22)25-3/h4-6,19H,1-3H3,(H,17,18,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.361 g/mol  logS: -4.738  SlogP: 1.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220672  Sterimol/B1: 2.57039  Sterimol/B2: 6.17286  Sterimol/B3: 6.35661
  Sterimol/B4: 7.93259  Sterimol/L: 15.2455 
 
 Surface and Volume Properties
  Accessible surface: 610.45  Positive charged surface: 417.482  Negative charged surface: 192.968  Volume: 316.75
  Hydrophobic surface: 374.568  Hydrophilic surface: 235.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: no related molecules available.