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IBS-ZINC02338291

 MMsINC code: MMs01836509
Type: Neutral
Formula: C25H31NOS
SMILES:   s1cccc1C(NCCC(c1ccc(cc1)C)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H31NOS/c1-18(2)27-23-13-11-22(12-14-23)24(21-9-7-19(3)8-10-21)15-16-26-20(4)25-6-5-17-28-25/h5-14,17-18,20,24,26H,15-16H2,1-4H3/t20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.595 g/mol  logS: -6.11158  SlogP: 6.81202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921532  Sterimol/B1: 2.06743  Sterimol/B2: 3.87366  Sterimol/B3: 4.62471
  Sterimol/B4: 10.9506  Sterimol/L: 19.976 
 
 Surface and Volume Properties
  Accessible surface: 738.884  Positive charged surface: 450.346  Negative charged surface: 288.538  Volume: 414.625
  Hydrophobic surface: 658.593  Hydrophilic surface: 80.291
 
 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


MMs01836510
IBS-ZINC02338291