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PUBCHEM-ZINC04699336

 MMsINC code: MMs03159366
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1146 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: 0.0734636  Sterimol/B1: 3.08512  Sterimol/B2: 3.98267  Sterimol/B3: 5.27792
  Sterimol/B4: 6.85551  Sterimol/L: 18.7909 
 
 Surface and Volume Properties
  Accessible surface: 650.411  Positive charged surface: 387.326  Negative charged surface: 263.085  Volume: 364.375
  Hydrophobic surface: 551.917  Hydrophilic surface: 98.494
 
 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.