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ENAMINE-ZINC03349018

 MMsINC code: MMs01388315
Type: Neutral
Formula: C15H23N2O3S+
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C[NH+](C)C)C
InChI:   InChI=1/C15H22N2O3S/c1-9-5-6-10-11(7-9)21-14(13(10)15(19)20-4)16-12(18)8-17(2)3/h9H,5-8H2,1-4H3,(H,16,18)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.426 g/mol  logS: -3.41124  SlogP: 0.74244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389798  Sterimol/B1: 2.4478  Sterimol/B2: 3.24181  Sterimol/B3: 3.44561
  Sterimol/B4: 8.89749  Sterimol/L: 16.5893 
 
 Surface and Volume Properties
  Accessible surface: 570.717  Positive charged surface: 467.512  Negative charged surface: 103.206  Volume: 301.125
  Hydrophobic surface: 438.056  Hydrophilic surface: 132.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01388316
ENAMINE-ZINC03349018