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ENAMINE-ZINC06144894

 MMsINC code: MMs01658877
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1cccc1C(=O)CCC(=O)N1CCN(CC1)CC
InChI:   InChI=1/C14H20N2O2S/c1-2-15-7-9-16(10-8-15)14(18)6-5-12(17)13-4-3-11-19-13/h3-4,11H,2,5-10H2,1H3

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Potential Energy
Epot(MMFF94)=50.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -1.70082  SlogP: 1.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309006  Sterimol/B1: 2.34911  Sterimol/B2: 3.13571  Sterimol/B3: 3.48372
  Sterimol/B4: 5.733  Sterimol/L: 17.5905 
 
 Surface and Volume Properties
  Accessible surface: 530.948  Positive charged surface: 354.941  Negative charged surface: 176.007  Volume: 272.25
  Hydrophobic surface: 441.991  Hydrophilic surface: 88.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01658878
ENAMINE-ZINC06144894