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PUBCHEM-ZINC04455283

 MMsINC code: MMs03121699
Type: Neutral
Formula: C19H28N2O4S
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1CC(C)C)C(=O)NCCOC
InChI:   InChI=1/C19H28N2O4S/c1-13(2)11-17-21(16(12-26-17)18(22)20-9-10-24-3)19(23)14-5-7-15(25-4)8-6-14/h5-8,13,16-17H,9-12H2,1-4H3,(H,20,22)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -4.37148  SlogP: 2.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614658  Sterimol/B1: 2.18966  Sterimol/B2: 2.74638  Sterimol/B3: 5.5995
  Sterimol/B4: 8.23246  Sterimol/L: 18.4518 
 
 Surface and Volume Properties
  Accessible surface: 635.616  Positive charged surface: 473.154  Negative charged surface: 162.463  Volume: 361.875
  Hydrophobic surface: 498.516  Hydrophilic surface: 137.1
 
 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.