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IBS-ZINC06660959

 MMsINC code: MMs01961393
Type: Neutral
Formula: C17H16N2O6S2
SMILES:   S1\C(=C/c2cc(OC)ccc2)\C(=O)N(CC(=O)NC2C=CS(=O)(=O)C2)C1=O
InChI:   InChI=1/C17H16N2O6S2/c1-25-13-4-2-3-11(7-13)8-14-16(21)19(17(22)26-14)9-15(20)18-12-5-6-27(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)=70.5055 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: 0.0446804  Sterimol/B1: 2.54769  Sterimol/B2: 4.25751  Sterimol/B3: 4.51496
  Sterimol/B4: 7.13109  Sterimol/L: 19.2401 
 
 Surface and Volume Properties
  Accessible surface: 630.052  Positive charged surface: 331.745  Negative charged surface: 298.307  Volume: 335.625
  Hydrophobic surface: 381.788  Hydrophilic surface: 248.264
 
 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.