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ASINEX-ZINC00843114

MMsINC code: MMs00188839

Type: Neutral
Formula: C26H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C26H28N2O4S/c1-32-22-15-17-23(18-16-22)33(30,31)28(19-20-9-3-2-4-10-20)25-14-8-7-13-24(25)26(29)27-21-11-5-6-12-21/h2-4,7-10,13-18,21H,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)=117.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.586 g/mol  logS: -6.04263  SlogP: 5.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147632  Sterimol/B1: 4.03464  Sterimol/B2: 5.37452  Sterimol/B3: 5.4791
  Sterimol/B4: 6.23845  Sterimol/L: 19.1561 
 
 Surface and Volume Properties
  Accessible surface: 693.236  Positive charged surface: 457.736  Negative charged surface: 235.5  Volume: 440.375
  Hydrophobic surface: 639.167  Hydrophilic surface: 54.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0

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Ions/Tautomers related molecules: no related molecules available.