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ENAMINE-ZINC03454445

 MMsINC code: MMs01453087
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S1(=O)(=O)CC(N(C(=O)C(NC(=O)c2ccc(cc2)C(C)(C)C)C)CC)CC1
InChI:   InChI=1/C20H30N2O4S/c1-6-22(17-11-12-27(25,26)13-17)19(24)14(2)21-18(23)15-7-9-16(10-8-15)20(3,4)5/h7-10,14,17H,6,11-13H2,1-5H3,(H,21,23)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -4.73337  SlogP: 2.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504568  Sterimol/B1: 2.54529  Sterimol/B2: 3.0006  Sterimol/B3: 4.3091
  Sterimol/B4: 8.40772  Sterimol/L: 17.7348 
 
 Surface and Volume Properties
  Accessible surface: 661.853  Positive charged surface: 396.147  Negative charged surface: 265.706  Volume: 378.375
  Hydrophobic surface: 455.991  Hydrophilic surface: 205.862
 
 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.