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PUBCHEM-ZINC00664261

 MMsINC code: MMs02722961
Type: Neutral
Formula: C28H32N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChI:   InChI=1/C28H32N2O4S/c31-28(30(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24)22-34-26-16-18-27(19-17-26)35(32,33)29-25-14-8-3-9-15-25/h1-2,4-7,10-13,16-19,25,29H,3,8-9,14-15,20-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.64 g/mol  logS: -6.34676  SlogP: 5.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122285  Sterimol/B1: 2.5201  Sterimol/B2: 4.48711  Sterimol/B3: 5.94509
  Sterimol/B4: 11.7011  Sterimol/L: 17.3842 
 
 Surface and Volume Properties
  Accessible surface: 792.556  Positive charged surface: 467.993  Negative charged surface: 324.563  Volume: 475.75
  Hydrophobic surface: 670.563  Hydrophilic surface: 121.993
 
 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.