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ENAMINE-ZINC03183120

 MMsINC code: MMs01298405
Type: Ionized
Formula: C13H21N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)CC
InChI:   InChI=1/C13H20N2O2S/c1-2-13(16)14-10-11(12-4-3-9-18-12)15-5-7-17-8-6-15/h3-4,9,11H,2,5-8,10H2,1H3,(H,14,16)/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.389 g/mol  logS: -1.71179  SlogP: 0.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15986  Sterimol/B1: 3.29235  Sterimol/B2: 3.32965  Sterimol/B3: 3.97172
  Sterimol/B4: 5.9403  Sterimol/L: 14.4829 
 
 Surface and Volume Properties
  Accessible surface: 500.951  Positive charged surface: 352.097  Negative charged surface: 148.854  Volume: 269.625
  Hydrophobic surface: 416.793  Hydrophilic surface: 84.158
 
 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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Parent related molecule:


MMs01298404
ENAMINE-ZINC03183120