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IBS-ZINC06660473

 MMsINC code: MMs01960868
Type: Neutral
Formula: C17H16N2O6S2
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N(CC(=O)NC2C=CS(=O)(=O)C2)C1=O
InChI:   InChI=1/C17H16N2O6S2/c1-25-13-5-3-2-4-11(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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4159 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: 0.0450893  Sterimol/B1: 3.13939  Sterimol/B2: 4.02123  Sterimol/B3: 5.16134
  Sterimol/B4: 6.10914  Sterimol/L: 17.9813 
 
 Surface and Volume Properties
  Accessible surface: 626.923  Positive charged surface: 339.151  Negative charged surface: 287.772  Volume: 336.875
  Hydrophobic surface: 393.467  Hydrophilic surface: 233.456
 
 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.