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ENAMINE-ZINC03317903

 MMsINC code: MMs01368208
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1c(C(OCC)=O)c(cc1NCC(=O)N1c2c(CC1C)cccc2)C
InChI:   InChI=1/C19H22N2O3S/c1-4-24-19(23)18-12(2)9-16(25-18)20-11-17(22)21-13(3)10-14-7-5-6-8-15(14)21/h5-9,13,20H,4,10-11H2,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.5702  SlogP: 3.62289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180386  Sterimol/B1: 2.7254  Sterimol/B2: 2.89339  Sterimol/B3: 3.1271
  Sterimol/B4: 8.95856  Sterimol/L: 15.9931 
 
 Surface and Volume Properties
  Accessible surface: 636.771  Positive charged surface: 403.512  Negative charged surface: 233.259  Volume: 341
  Hydrophobic surface: 516.98  Hydrophilic surface: 119.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.