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PUBCHEM-ZINC00191714

 MMsINC code: MMs02637980
Type: Ionized
Formula: C13H16NO4S-
SMILES:   S(=O)(=O)(N(C(C(=O)[O-])C)CC=C)c1ccc(cc1)C
InChI:   InChI=1/C13H17NO4S/c1-4-9-14(11(3)13(15)16)19(17,18)12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -2.85209  SlogP: 0.31012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126851  Sterimol/B1: 2.79832  Sterimol/B2: 3.68787  Sterimol/B3: 5.13652
  Sterimol/B4: 5.46909  Sterimol/L: 13.84 
 
 Surface and Volume Properties
  Accessible surface: 476.76  Positive charged surface: 246.18  Negative charged surface: 230.58  Volume: 259.375
  Hydrophobic surface: 299.938  Hydrophilic surface: 176.822
 
 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:


MMs02637979
PUBCHEM-ZINC00191714