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CHEMBRIDGE-ZINC05016017

 MMsINC code: MMs00827065
Type: Ionized
Formula: C14H12NO4S-
SMILES:   S(C1CC(=O)N(CC=C)C1=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H13NO4S/c1-2-7-15-12(16)8-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h2-6,11H,1,7-8H2,(H,18,19)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -3.61701  SlogP: 0.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634498  Sterimol/B1: 2.39462  Sterimol/B2: 3.07837  Sterimol/B3: 4.76337
  Sterimol/B4: 6.25674  Sterimol/L: 13.8874 
 
 Surface and Volume Properties
  Accessible surface: 489.588  Positive charged surface: 242.128  Negative charged surface: 247.46  Volume: 257.375
  Hydrophobic surface: 274.872  Hydrophilic surface: 214.716
 
 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:


MMs00827064
CHEMBRIDGE-ZINC05016017