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PUBCHEM-ZINC04699325

 MMsINC code: MMs03159356
Type: Neutral
Formula: C20H22N2O3S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C20H22N2O3S/c1-13-7-9-15(10-8-13)11-21-19(25)17-12-26-20(22(17)14(2)23)16-5-3-4-6-18(16)24/h3-10,17,20,24H,11-12H2,1-2H3,(H,21,25)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.50627  SlogP: 3.34142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834065  Sterimol/B1: 3.19072  Sterimol/B2: 3.51787  Sterimol/B3: 5.68036
  Sterimol/B4: 6.12038  Sterimol/L: 18.5351 
 
 Surface and Volume Properties
  Accessible surface: 636.379  Positive charged surface: 377.926  Negative charged surface: 258.453  Volume: 348.375
  Hydrophobic surface: 503.586  Hydrophilic surface: 132.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.