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CHEMBRIDGE-ZINC01132862

 MMsINC code: MMs00667660
Type: Tautomer
Formula: C20H17N3O3S2
SMILES:   s1c(nnc1N1C(\C(=C(\O)/c2sccc2)\C(=O)C1=O)c1ccccc1)C(C)C
InChI:   InChI=1/C20H17N3O3S2/c1-11(2)18-21-22-20(28-18)23-15(12-7-4-3-5-8-12)14(17(25)19(23)26)16(24)13-9-6-10-27-13/h3-11,15,24H,1-2H3/b16-14+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=86.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -5.82717  SlogP: 4.4448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828851  Sterimol/B1: 3.305  Sterimol/B2: 4.41017  Sterimol/B3: 4.64718
  Sterimol/B4: 6.30256  Sterimol/L: 17.836 
 
 Surface and Volume Properties
  Accessible surface: 647.217  Positive charged surface: 340.983  Negative charged surface: 306.234  Volume: 361.25
  Hydrophobic surface: 486.456  Hydrophilic surface: 160.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00667658
CHEMBRIDGE-ZINC01132862