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CHEMDIV-ZINC03121328

 MMsINC code: MMs00909943
Type: Ionized
Formula: C13H18NO4S-
SMILES:   S(=O)(=O)(NCCCC(=O)[O-])c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H19NO4S/c1-9-7-10(2)13(11(3)8-9)19(17,18)14-6-4-5-12(15)16/h7-8,14H,4-6H2,1-3H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -2.3577  SlogP: 0.42026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195479  Sterimol/B1: 2.45177  Sterimol/B2: 3.76512  Sterimol/B3: 5.58872
  Sterimol/B4: 6.43492  Sterimol/L: 14.5389 
 
 Surface and Volume Properties
  Accessible surface: 505.575  Positive charged surface: 281.34  Negative charged surface: 224.235  Volume: 265.25
  Hydrophobic surface: 338.922  Hydrophilic surface: 166.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00909942
CHEMDIV-ZINC03121328