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ENAMINE-ZINC03351147

 MMsINC code: MMs01389683
Type: Ionized
Formula: C13H13N2O4S-
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)[O-])c2c1cccc2
InChI:   InChI=1/C13H14N2O4S/c16-13(17)9-5-7-15(8-6-9)12-10-3-1-2-4-11(10)20(18,19)14-12/h1-4,9H,5-8H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -2.48639  SlogP: -0.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742948  Sterimol/B1: 2.52059  Sterimol/B2: 3.17175  Sterimol/B3: 4.10156
  Sterimol/B4: 6.8425  Sterimol/L: 14.505 
 
 Surface and Volume Properties
  Accessible surface: 470.128  Positive charged surface: 243.047  Negative charged surface: 227.081  Volume: 246
  Hydrophobic surface: 279.544  Hydrophilic surface: 190.584
 
 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:


MMs01389682
ENAMINE-ZINC03351147