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PUBCHEM-ZINC03030839

 MMsINC code: MMs02983038
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S1CC(N(C(=O)C)C1c1ccc(OC)cc1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C21H24N2O4S/c1-14(24)23-19(13-28-21(23)16-6-10-18(27-3)11-7-16)20(25)22-12-15-4-8-17(26-2)9-5-15/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)=107.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.49506  SlogP: 3.3446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729126  Sterimol/B1: 2.47256  Sterimol/B2: 3.23711  Sterimol/B3: 6.79186
  Sterimol/B4: 7.4554  Sterimol/L: 19.1025 
 
 Surface and Volume Properties
  Accessible surface: 676.332  Positive charged surface: 458.28  Negative charged surface: 218.052  Volume: 376.875
  Hydrophobic surface: 556.791  Hydrophilic surface: 119.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.