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PUBCHEM-ZINC04699335

 MMsINC code: MMs03159365
Type: Neutral
Formula: C21H24N2O2S
SMILES:   S1CC(N(C(=O)C)C1c1ccc(cc1)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2S/c1-14-4-8-17(9-5-14)12-22-20(25)19-13-26-21(23(19)16(3)24)18-10-6-15(2)7-11-18/h4-11,19,21H,12-13H2,1-3H3,(H,22,25)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.34214  SlogP: 3.94424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728903  Sterimol/B1: 3.2501  Sterimol/B2: 4.11854  Sterimol/B3: 5.0778
  Sterimol/B4: 6.63494  Sterimol/L: 18.8564 
 
 Surface and Volume Properties
  Accessible surface: 650.403  Positive charged surface: 390.538  Negative charged surface: 259.865  Volume: 362.25
  Hydrophobic surface: 554.211  Hydrophilic surface: 96.192
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.