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PUBCHEM-ZINC06501309

 MMsINC code: MMs03770607
Type: Neutral
Formula: C25H27NO3S
SMILES:   s1cc(cc1C(N1CCCCC1C(O)=O)c1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C25H27NO3S/c1-18-15-23(30-17-18)24(26-14-6-5-9-22(26)25(27)28)20-10-12-21(13-11-20)29-16-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,17,22,24H,5-6,9,14,16H2,1H3,(H,27,28)/t22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.55964  SlogP: 6.02592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101625  Sterimol/B1: 2.44201  Sterimol/B2: 4.50434  Sterimol/B3: 5.21844
  Sterimol/B4: 9.38358  Sterimol/L: 18.5813 
 
 Surface and Volume Properties
  Accessible surface: 712.357  Positive charged surface: 426.071  Negative charged surface: 286.286  Volume: 411.25
  Hydrophobic surface: 624.799  Hydrophilic surface: 87.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.