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ASINEX-ZINC00799962

 MMsINC code: MMs00169616
Type: Neutral
Formula: C17H12N2O6S
SMILES:   S(C1CC(=O)N(C1=O)c1cc2OCOc2cc1)c1ncccc1C(O)=O
InChI:   InChI=1/C17H12N2O6S/c20-14-7-13(26-15-10(17(22)23)2-1-5-18-15)16(21)19(14)9-3-4-11-12(6-9)25-8-24-11/h1-6,13H,7-8H2,(H,22,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.357 g/mol  logS: -3.69241  SlogP: 1.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10494  Sterimol/B1: 2.43032  Sterimol/B2: 2.82406  Sterimol/B3: 5.36979
  Sterimol/B4: 7.4366  Sterimol/L: 16.809 
 
 Surface and Volume Properties
  Accessible surface: 570.354  Positive charged surface: 350.746  Negative charged surface: 219.607  Volume: 307.375
  Hydrophobic surface: 343.182  Hydrophilic surface: 227.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs00169617
ASINEX-ZINC00799962