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ASINEX-ZINC00811622

 MMsINC code: MMs00175587
Type: Ionized
Formula: C13H16NO4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1cc(C)c(cc1)C
InChI:   InChI=1/C13H17NO4S/c1-9-5-6-11(8-10(9)2)19(17,18)14-7-3-4-12(14)13(15)16/h5-6,8,12H,3-4,7H2,1-2H3,(H,15,16)/p-1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -3.05495  SlogP: 0.20644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160168  Sterimol/B1: 2.77125  Sterimol/B2: 3.97502  Sterimol/B3: 5.10376
  Sterimol/B4: 5.43698  Sterimol/L: 12.8205 
 
 Surface and Volume Properties
  Accessible surface: 462.292  Positive charged surface: 260.336  Negative charged surface: 201.957  Volume: 253.625
  Hydrophobic surface: 345.246  Hydrophilic surface: 117.046
 
 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:


MMs00175586
ASINEX-ZINC00811622