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AURORAFEINCHEMIE-ZINC04089532

 MMsINC code: MMs00468418
Type: Ionized
Formula: C13H23N2O3S-
SMILES:   S(CCC(NC(=O)N1CC(CC(C1)C)C)C(=O)[O-])C
InChI:   InChI=1/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t9-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.404 g/mol  logS: -2.10597  SlogP: 0.5455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111386  Sterimol/B1: 2.18407  Sterimol/B2: 2.87372  Sterimol/B3: 4.71997
  Sterimol/B4: 8.02268  Sterimol/L: 13.6438 
 
 Surface and Volume Properties
  Accessible surface: 547.965  Positive charged surface: 353.536  Negative charged surface: 194.429  Volume: 283.125
  Hydrophobic surface: 360.171  Hydrophilic surface: 187.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00468417
AURORAFEINCHEMIE-ZINC04089532