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PUBCHEM-ZINC06616351

 MMsINC code: MMs03821601
Type: Ionized
Formula: C13H15N2O4S-
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)[O-])c1ccccc1C#N
InChI:   InChI=1/C13H16N2O4S/c1-9(2)7-11(13(16)17)15-20(18,19)12-6-4-3-5-10(12)8-14/h3-6,9,11,15H,7H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -3.3895  SlogP: 0.001184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348711  Sterimol/B1: 2.62647  Sterimol/B2: 3.14174  Sterimol/B3: 6.73212
  Sterimol/B4: 6.7372  Sterimol/L: 10.7799 
 
 Surface and Volume Properties
  Accessible surface: 472.753  Positive charged surface: 227.86  Negative charged surface: 244.893  Volume: 265
  Hydrophobic surface: 245.299  Hydrophilic surface: 227.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03821600
PUBCHEM-ZINC06616351