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AURORAFEINCHEMIE-ZINC04023199

 MMsINC code: MMs00460764
Type: Ionized
Formula: C17H29N2O5S-
SMILES:   S(CCC(NC(=O)C1(NC(OC(C)(C)C)=O)CCCCC1)C(=O)[O-])C
InChI:   InChI=1/C17H30N2O5S/c1-16(2,3)24-15(23)19-17(9-6-5-7-10-17)14(22)18-12(13(20)21)8-11-25-4/h12H,5-11H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.494 g/mol  logS: -3.91521  SlogP: 1.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105426  Sterimol/B1: 2.58925  Sterimol/B2: 4.743  Sterimol/B3: 6.40139
  Sterimol/B4: 6.60769  Sterimol/L: 16.6747 
 
 Surface and Volume Properties
  Accessible surface: 635.631  Positive charged surface: 409.282  Negative charged surface: 226.349  Volume: 360.5
  Hydrophobic surface: 439.696  Hydrophilic surface: 195.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00460763
AURORAFEINCHEMIE-ZINC04023199