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ASINEX-ZINC00789518

 MMsINC code: MMs00164437
Type: Neutral
Formula: C26H28N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O3S/c1-20-12-14-24(15-13-20)32(30,31)28-18-16-23(17-19-28)26(29)27-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23,25H,16-19H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -5.78959  SlogP: 4.39702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166606  Sterimol/B1: 3.01284  Sterimol/B2: 3.35789  Sterimol/B3: 7.0036
  Sterimol/B4: 8.03273  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 734.167  Positive charged surface: 427.625  Negative charged surface: 306.542  Volume: 434.125
  Hydrophobic surface: 653.993  Hydrophilic surface: 80.174
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.