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ENAMINE-ZINC00065908

 MMsINC code: MMs01222841
Type: Ionized
Formula: C14H14NO4S-
SMILES:   S(C1CC(=O)N(C(C)C)C1=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H15NO4S/c1-8(2)15-12(16)7-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,18,19)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=31.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -3.7752  SlogP: 0.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146474  Sterimol/B1: 2.32703  Sterimol/B2: 4.23199  Sterimol/B3: 5.15513
  Sterimol/B4: 5.42495  Sterimol/L: 12.6856 
 
 Surface and Volume Properties
  Accessible surface: 470.256  Positive charged surface: 252.182  Negative charged surface: 218.074  Volume: 262.125
  Hydrophobic surface: 297.691  Hydrophilic surface: 172.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01222840
ENAMINE-ZINC00065908