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ENAMINE-ZINC03239427

 MMsINC code: MMs01323849
Type: Neutral
Formula: C26H24N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)C(CC)c2ccccc2)cc1)C
InChI:   InChI=1/C26H24N2O3S/c1-3-21(18-7-5-4-6-8-18)26(30)31-16-24(29)27-20-12-10-19(11-13-20)25-28-22-14-9-17(2)15-23(22)32-25/h4-15,21H,3,16H2,1-2H3,(H,27,29)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.555 g/mol  logS: -8.38619  SlogP: 5.94722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145305  Sterimol/B1: 2.36829  Sterimol/B2: 3.70639  Sterimol/B3: 3.74876
  Sterimol/B4: 7.91634  Sterimol/L: 25.5804 
 
 Surface and Volume Properties
  Accessible surface: 773.511  Positive charged surface: 453.475  Negative charged surface: 320.036  Volume: 425.875
  Hydrophobic surface: 653.689  Hydrophilic surface: 119.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.