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ASINEX-ZINC00280549

 MMsINC code: MMs00107074
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C13H19NO4S/c1-5-14(6-2)19(17,18)12-8-11(13(15)16)7-9(3)10(12)4/h7-8H,5-6H2,1-4H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=35.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.55665  SlogP: 2.03214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179077  Sterimol/B1: 2.52355  Sterimol/B2: 5.08506  Sterimol/B3: 5.60796
  Sterimol/B4: 5.91072  Sterimol/L: 12.7041 
 
 Surface and Volume Properties
  Accessible surface: 484.995  Positive charged surface: 294.368  Negative charged surface: 190.626  Volume: 263.625
  Hydrophobic surface: 307.727  Hydrophilic surface: 177.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00107075
ASINEX-ZINC00280549