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ASINEX-ZINC00063276

 MMsINC code: MMs00067530
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=40.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.32058  SlogP: 1.23272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142615  Sterimol/B1: 2.97207  Sterimol/B2: 4.14783  Sterimol/B3: 4.28532
  Sterimol/B4: 5.3997  Sterimol/L: 12.9969 
 
 Surface and Volume Properties
  Accessible surface: 463.534  Positive charged surface: 273.698  Negative charged surface: 189.836  Volume: 236.75
  Hydrophobic surface: 336.454  Hydrophilic surface: 127.08
 
 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


MMs00067531
ASINEX-ZINC00063276