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ENAMINE-ZINC06558225

 MMsINC code: MMs01673515
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(C(=O)c2cc3c(cc2)cccc3)CC)CC1
InChI:   InChI=1/C19H22N2O4S/c1-2-21(12-18(22)20-17-9-10-26(24,25)13-17)19(23)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.26446  SlogP: 1.6052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690376  Sterimol/B1: 2.49871  Sterimol/B2: 2.86249  Sterimol/B3: 4.23239
  Sterimol/B4: 11.0198  Sterimol/L: 15.4585 
 
 Surface and Volume Properties
  Accessible surface: 605.096  Positive charged surface: 338.56  Negative charged surface: 256.008  Volume: 341.125
  Hydrophobic surface: 440.545  Hydrophilic surface: 164.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.