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IBS-ZINC04803441

 MMsINC code: MMs01894335
Type: Neutral
Formula: C18H14N2O5S2
SMILES:   S\1\C(=C/c2cc3OCOc3cc2)\C(=O)N/C/1=N\S(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C18H14N2O5S2/c21-17-16(9-13-6-7-14-15(8-13)25-11-24-14)26-18(19-17)20-27(22,23)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)/b16-9+

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Potential Energy
Epot(MMFF94)=65.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -5.13152  SlogP: 2.7716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355562  Sterimol/B1: 3.35913  Sterimol/B2: 3.71035  Sterimol/B3: 4.12652
  Sterimol/B4: 6.68787  Sterimol/L: 18.4505 
 
 Surface and Volume Properties
  Accessible surface: 623.297  Positive charged surface: 329.614  Negative charged surface: 293.683  Volume: 334.875
  Hydrophobic surface: 413.715  Hydrophilic surface: 209.582
 
 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.