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PUBCHEM-ZINC00643137

 MMsINC code: MMs02719039
Type: Neutral
Formula: C25H27NO3S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H27NO3S/c1-20-15-17-23(18-16-20)30(28,29)26-19-9-8-14-24(26)25(27,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,15-18,24,27H,8-9,14,19H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.85977  SlogP: 4.78582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165982  Sterimol/B1: 3.25985  Sterimol/B2: 5.49253  Sterimol/B3: 5.75012
  Sterimol/B4: 6.50518  Sterimol/L: 17.2585 
 
 Surface and Volume Properties
  Accessible surface: 635.274  Positive charged surface: 401.895  Negative charged surface: 233.378  Volume: 400.75
  Hydrophobic surface: 612.948  Hydrophilic surface: 22.326
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.