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OTAVA-ZINC06143538

 MMsINC code: MMs02606075
Type: Tautomer
Formula: C26H19ClN2O4S
SMILES:   Clc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1sc2cc(OCC)ccc2n1
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/h3-14,21-22H,2H2,1H3/t21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.967 g/mol  logS: -7.98353  SlogP: 5.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673522  Sterimol/B1: 4.39687  Sterimol/B2: 4.93076  Sterimol/B3: 5.04387
  Sterimol/B4: 6.78633  Sterimol/L: 19.5939 
 
 Surface and Volume Properties
  Accessible surface: 720.135  Positive charged surface: 368.862  Negative charged surface: 351.273  Volume: 428
  Hydrophobic surface: 577.868  Hydrophilic surface: 142.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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