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PUBCHEM-ZINC05530183

 MMsINC code: MMs03299553
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1cccc1C(=O)NC(N1CC(OC(C1)C)C)C(=O)c1ccccc1
InChI:   InChI=1/C19H22N2O3S/c1-13-11-21(12-14(2)24-13)18(17(22)15-7-4-3-5-8-15)20-19(23)16-9-6-10-25-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,20,23)/t13-,14+,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.16145  SlogP: 2.7961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210119  Sterimol/B1: 2.47057  Sterimol/B2: 2.56058  Sterimol/B3: 6.17526
  Sterimol/B4: 8.83776  Sterimol/L: 16.2004 
 
 Surface and Volume Properties
  Accessible surface: 608.22  Positive charged surface: 336.868  Negative charged surface: 271.351  Volume: 342
  Hydrophobic surface: 498.203  Hydrophilic surface: 110.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.