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PUBCHEM-ZINC02829760

 MMsINC code: MMs02933164
Type: Neutral
Formula: C26H30N2O4S
SMILES:   S(=O)(=O)(N(Cc1cc(ccc1)C)CC(=O)NCCc1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C26H30N2O4S/c1-20-7-13-25(14-8-20)33(30,31)28(18-23-6-4-5-21(2)17-23)19-26(29)27-16-15-22-9-11-24(32-3)12-10-22/h4-14,17H,15-16,18-19H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.602 g/mol  logS: -6.0665  SlogP: 4.12821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465592  Sterimol/B1: 2.4258  Sterimol/B2: 3.04277  Sterimol/B3: 5.02286
  Sterimol/B4: 11.5348  Sterimol/L: 21.7337 
 
 Surface and Volume Properties
  Accessible surface: 792.728  Positive charged surface: 501.065  Negative charged surface: 291.663  Volume: 454
  Hydrophobic surface: 698.954  Hydrophilic surface: 93.774
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.