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CHEMBRIDGE-ZINC02835078

 MMsINC code: MMs00722495
Type: Neutral
Formula: C20H17NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(c2c(cccc2C)CC)C1=S
InChI:   InChI=1/C20H17NO3S2/c1-3-14-6-4-5-12(2)17(14)21-18(22)16(26-20(21)25)11-13-7-9-15(10-8-13)19(23)24/h4-11H,3H2,1-2H3,(H,23,24)/b16-11-

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Potential Energy
Epot(MMFF94)=131.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -6.86737  SlogP: 4.66139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873933  Sterimol/B1: 2.47879  Sterimol/B2: 4.00147  Sterimol/B3: 5.39858
  Sterimol/B4: 7.8391  Sterimol/L: 17.9485 
 
 Surface and Volume Properties
  Accessible surface: 603.335  Positive charged surface: 294.743  Negative charged surface: 308.591  Volume: 347.875
  Hydrophobic surface: 392.584  Hydrophilic surface: 210.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00722496
CHEMBRIDGE-ZINC02835078