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PUBCHEM-ZINC06013470

 MMsINC code: MMs03488122
Type: Neutral
Formula: C26H29NO3S
SMILES:   S(=O)(=O)(N1CCCC1C(O)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C26H29NO3S/c1-19-17-20(2)25(21(3)18-19)31(29,30)27-16-10-15-24(27)26(28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,17-18,24,28H,10,15-16H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.588 g/mol  logS: -5.97894  SlogP: 5.01256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148288  Sterimol/B1: 4.32432  Sterimol/B2: 4.44997  Sterimol/B3: 4.63722
  Sterimol/B4: 7.27637  Sterimol/L: 16.7306 
 
 Surface and Volume Properties
  Accessible surface: 656.345  Positive charged surface: 392.156  Negative charged surface: 264.189  Volume: 416.75
  Hydrophobic surface: 622.376  Hydrophilic surface: 33.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.