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ASINEX-ZINC00811622

 MMsINC code: MMs00175586
Type: Neutral
Formula: C13H17NO4S
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)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=62.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.7945  SlogP: 1.54114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122968  Sterimol/B1: 2.73468  Sterimol/B2: 4.04619  Sterimol/B3: 5.06336
  Sterimol/B4: 5.16999  Sterimol/L: 12.8971 
 
 Surface and Volume Properties
  Accessible surface: 476.034  Positive charged surface: 299.618  Negative charged surface: 176.416  Volume: 252
  Hydrophobic surface: 357.611  Hydrophilic surface: 118.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00175587
ASINEX-ZINC00811622