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OTAVA-ZINC06143538

 MMsINC code: MMs02606076
Type: Tautomer
Formula: C26H19ClN2O4S
SMILES:   Clc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccccc1)c1sc2cc(OCC)c
cc2n1
InChI:   InChI=1/C26H19ClN2O4S/c1-2-33-18-12-13-19-20(14-18)34-26(28-19)29-22(15-8-10-17(27)11-9-15)21(24(31)25(29)32)23(30)16-6-4-3-5-7-16/h3-14,22,30H,2H2,1H3/b23-21+/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.967 g/mol  logS: -8.08519  SlogP: 6.0702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532366  Sterimol/B1: 3.96936  Sterimol/B2: 4.13251  Sterimol/B3: 4.56
  Sterimol/B4: 7.91188  Sterimol/L: 21.7388 
 
 Surface and Volume Properties
  Accessible surface: 744.208  Positive charged surface: 390.412  Negative charged surface: 353.796  Volume: 432.875
  Hydrophobic surface: 608.179  Hydrophilic surface: 136.029
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02606073
OTAVA-ZINC06143538