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ASINEX-ZINC04811950

 MMsINC code: MMs00372041
Type: Neutral
Formula: C16H16N2O7S
SMILES:   S(=O)(=O)(N)c1cc(NC2OC(=O)c3c2ccc(OC)c3OC)c(O)cc1
InChI:   InChI=1/C16H16N2O7S/c1-23-12-6-4-9-13(14(12)24-2)16(20)25-15(9)18-10-7-8(26(17,21)22)3-5-11(10)19/h3-7,15,18-19H,1-2H3,(H2,17,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=69.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.377 g/mol  logS: -3.32596  SlogP: 1.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113843  Sterimol/B1: 2.83916  Sterimol/B2: 3.08855  Sterimol/B3: 5.45993
  Sterimol/B4: 6.33509  Sterimol/L: 16.5682 
 
 Surface and Volume Properties
  Accessible surface: 596.058  Positive charged surface: 380.328  Negative charged surface: 215.73  Volume: 313.25
  Hydrophobic surface: 335.047  Hydrophilic surface: 261.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00372042
ASINEX-ZINC04811950