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IBS-ZINC06660776

 MMsINC code: MMs01961187
Type: Neutral
Formula: C17H16N2O6S2
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)NC2C=CS(=O)(=O)C2)C1=O
InChI:   InChI=1/C17H16N2O6S2/c1-25-13-4-2-11(3-5-13)8-14-16(21)19(17(22)26-14)9-15(20)18-12-6-7-27(23,24)10-12/h2-8,12H,9-10H2,1H3,(H,18,20)/b14-8-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -3.7402  SlogP: 1.1584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411338  Sterimol/B1: 2.90644  Sterimol/B2: 3.56177  Sterimol/B3: 4.3913
  Sterimol/B4: 5.87397  Sterimol/L: 21.1663 
 
 Surface and Volume Properties
  Accessible surface: 635.141  Positive charged surface: 335.312  Negative charged surface: 299.83  Volume: 336.25
  Hydrophobic surface: 382.031  Hydrophilic surface: 253.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.