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ASINEX-ZINC00841975

 MMsINC code: MMs00188263
Type: Neutral
Formula: C26H28N2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O3S/c1-20-15-17-23(18-16-20)32(30,31)28(19-21-9-3-2-4-10-21)25-14-8-7-13-24(25)26(29)27-22-11-5-6-12-22/h2-4,7-10,13-18,22H,5-6,11-12,19H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -6.46617  SlogP: 5.32932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161675  Sterimol/B1: 3.76307  Sterimol/B2: 5.30376  Sterimol/B3: 5.6257
  Sterimol/B4: 6.14158  Sterimol/L: 17.85 
 
 Surface and Volume Properties
  Accessible surface: 689.684  Positive charged surface: 426.459  Negative charged surface: 263.225  Volume: 433.75
  Hydrophobic surface: 645.628  Hydrophilic surface: 44.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.