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AURORAFEINCHEMIE-ZINC02114883

 MMsINC code: MMs00450548
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(C)C)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)15-6-5-11-21(12-15)27(24,25)16-9-7-14(3)8-10-16/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H,20,22)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.39271  SlogP: 1.70952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102193  Sterimol/B1: 2.36297  Sterimol/B2: 3.81967  Sterimol/B3: 4.84745
  Sterimol/B4: 8.75802  Sterimol/L: 16.0278 
 
 Surface and Volume Properties
  Accessible surface: 649.831  Positive charged surface: 427.96  Negative charged surface: 221.87  Volume: 370.125
  Hydrophobic surface: 497.504  Hydrophilic surface: 152.327
 
 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.