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IBS-ZINC06660960

 MMsINC code: MMs01961394
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3118 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: 0.0543019  Sterimol/B1: 2.56996  Sterimol/B2: 3.09734  Sterimol/B3: 4.86128
  Sterimol/B4: 6.96355  Sterimol/L: 19.3185 
 
 Surface and Volume Properties
  Accessible surface: 628.315  Positive charged surface: 333.712  Negative charged surface: 294.603  Volume: 337.75
  Hydrophobic surface: 388.817  Hydrophilic surface: 239.498
 
 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.