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ENAMINE-ZINC03183119

 MMsINC code: MMs01298402
Type: Neutral
Formula: C13H20N2O2S
SMILES:   s1cccc1C(N1CCOCC1)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)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -1.73618  SlogP: 1.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197625  Sterimol/B1: 3.24142  Sterimol/B2: 3.9659  Sterimol/B3: 5.19913
  Sterimol/B4: 6.76043  Sterimol/L: 12.7884 
 
 Surface and Volume Properties
  Accessible surface: 495.668  Positive charged surface: 351.237  Negative charged surface: 144.43  Volume: 261.125
  Hydrophobic surface: 426.547  Hydrophilic surface: 69.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01298403
ENAMINE-ZINC03183119