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AURORAFEINCHEMIE-ZINC02396027

 MMsINC code: MMs00453044
Type: Neutral
Formula: C16H28N2O5S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCC(CC1)C(O)=O)C
InChI:   InChI=1/C16H28N2O5S/c1-16(2,3)23-15(22)17-12(7-10-24-4)13(19)18-8-5-11(6-9-18)14(20)21/h11-12H,5-10H2,1-4H3,(H,17,22)(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.475 g/mol  logS: -2.38649  SlogP: 1.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702084  Sterimol/B1: 2.06055  Sterimol/B2: 2.81401  Sterimol/B3: 5.20068
  Sterimol/B4: 8.49776  Sterimol/L: 17.0753 
 
 Surface and Volume Properties
  Accessible surface: 614.147  Positive charged surface: 414.592  Negative charged surface: 199.555  Volume: 341.75
  Hydrophobic surface: 376.026  Hydrophilic surface: 238.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00453045
AURORAFEINCHEMIE-ZINC02396027