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ENAMINE-ZINC06654786

MMsINC code: MMs01694515

Type: Neutral
Formula: C17H20N2O4S
SMILES:   S1(=O)(=O)CC(N(C(=O)COc2c3ncccc3ccc2)CC)CC1
InChI:   InChI=1/C17H20N2O4S/c1-2-19(14-8-10-24(21,22)12-14)16(20)11-23-15-7-3-5-13-6-4-9-18-17(13)15/h3-7,9,14H,2,8,10-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -2.87937  SlogP: 1.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526354  Sterimol/B1: 2.52983  Sterimol/B2: 2.56519  Sterimol/B3: 4.66765
  Sterimol/B4: 8.20099  Sterimol/L: 16.6189 
 
 Surface and Volume Properties
  Accessible surface: 578.955  Positive charged surface: 342.324  Negative charged surface: 231.453  Volume: 316.375
  Hydrophobic surface: 440.783  Hydrophilic surface: 138.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.