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AURORAFEINCHEMIE-ZINC05197041

 MMsINC code: MMs00472731
Type: Neutral
Formula: C17H24N2O3S
SMILES:   S(CCC(NC(=O)NC1CCCc2c1cccc2)C(OC)=O)C
InChI:   InChI=1/C17H24N2O3S/c1-22-16(20)15(10-11-23-2)19-17(21)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14-15H,5,7,9-11H2,1-2H3,(H2,18,19,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -3.87491  SlogP: 2.75337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0996788  Sterimol/B1: 2.1149  Sterimol/B2: 2.838  Sterimol/B3: 4.6626
  Sterimol/B4: 10.3932  Sterimol/L: 14.5828 
 
 Surface and Volume Properties
  Accessible surface: 618.472  Positive charged surface: 419.942  Negative charged surface: 198.531  Volume: 326.375
  Hydrophobic surface: 501.61  Hydrophilic surface: 116.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.