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IBS-ZINC02361149

 MMsINC code: MMs01843249
Type: Neutral
Formula: C25H31NOS
SMILES:   s1cccc1C(NCCC(Cc1ccccc1)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H31NOS/c1-19(2)27-24-13-11-22(12-14-24)23(18-21-8-5-4-6-9-21)15-16-26-20(3)25-10-7-17-28-25/h4-14,17,19-20,23,26H,15-16,18H2,1-3H3/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.595 g/mol  logS: -6.01258  SlogP: 6.69797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860027  Sterimol/B1: 2.22167  Sterimol/B2: 3.02108  Sterimol/B3: 5.08293
  Sterimol/B4: 10.9158  Sterimol/L: 17.4391 
 
 Surface and Volume Properties
  Accessible surface: 721.88  Positive charged surface: 444.758  Negative charged surface: 277.122  Volume: 420
  Hydrophobic surface: 642.379  Hydrophilic surface: 79.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01843250
IBS-ZINC02361149