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IBS-ZINC01426379

 MMsINC code: MMs01767740
Type: Neutral
Formula: C19H18N2O5S2
SMILES:   S\1\C(=C/c2cc(OC)c(OC)cc2)\C(=O)N/C/1=N\S(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C19H18N2O5S2/c1-25-15-9-8-14(10-16(15)26-2)11-17-18(22)20-19(27-17)21-28(23,24)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,20,21,22)/b17-11-

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Potential Energy
Epot(MMFF94)=97.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.494 g/mol  logS: -5.27718  SlogP: 3.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047743  Sterimol/B1: 2.48487  Sterimol/B2: 2.74599  Sterimol/B3: 4.7618
  Sterimol/B4: 10.7286  Sterimol/L: 18.3392 
 
 Surface and Volume Properties
  Accessible surface: 668.377  Positive charged surface: 418.941  Negative charged surface: 249.436  Volume: 359.75
  Hydrophobic surface: 492.285  Hydrophilic surface: 176.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.