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ENAMINE-ZINC03320585

 MMsINC code: MMs01370001
Type: Ionized
Formula: C11H11N2O4S-
SMILES:   S(=O)(=O)(N(CCC#N)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C11H12N2O4S/c1-13(7-3-6-12)18(16,17)10-5-2-4-9(8-10)11(14)15/h2,4-5,8H,3,7H2,1H3,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=15.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.78758  SlogP: -0.415716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176862  Sterimol/B1: 2.18192  Sterimol/B2: 3.81269  Sterimol/B3: 4.58977
  Sterimol/B4: 6.94929  Sterimol/L: 12.9101 
 
 Surface and Volume Properties
  Accessible surface: 455.789  Positive charged surface: 226.578  Negative charged surface: 229.211  Volume: 230.625
  Hydrophobic surface: 227.18  Hydrophilic surface: 228.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01370000
ENAMINE-ZINC03320585