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ENAMINE-ZINC03453505

MMsINC code: MMs01452280

Type: Neutral
Formula: C21H25NOS
SMILES:   S(CC(=O)NC(C)c1ccc(cc1)-c1ccccc1)C1CCCC1
InChI:   InChI=1/C21H25NOS/c1-16(22-21(23)15-24-20-9-5-6-10-20)17-11-13-19(14-12-17)18-7-3-2-4-8-18/h2-4,7-8,11-14,16,20H,5-6,9-10,15H2,1H3,(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -6.2324  SlogP: 5.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388326  Sterimol/B1: 2.24828  Sterimol/B2: 2.31348  Sterimol/B3: 5.48851
  Sterimol/B4: 7.4718  Sterimol/L: 20.7457 
 
 Surface and Volume Properties
  Accessible surface: 649.747  Positive charged surface: 392.02  Negative charged surface: 247.47  Volume: 351.375
  Hydrophobic surface: 564.696  Hydrophilic surface: 85.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.