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ASINEX-ZINC05007430

 MMsINC code: MMs00434729
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NC(CC)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C11H15NO4S/c1-2-10(11(13)14)12-17(15,16)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=28.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.69172  SlogP: 1.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102641  Sterimol/B1: 2.24347  Sterimol/B2: 2.35728  Sterimol/B3: 5.17193
  Sterimol/B4: 6.29603  Sterimol/L: 13.2053 
 
 Surface and Volume Properties
  Accessible surface: 456.442  Positive charged surface: 255.934  Negative charged surface: 200.507  Volume: 230.375
  Hydrophobic surface: 284.578  Hydrophilic surface: 171.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00434730
ASINEX-ZINC05007430