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ASINEX-ZINC00054520

 MMsINC code: MMs00066075
Type: Neutral
Formula: C11H11NO2S
SMILES:   s1cccc1-c1[nH]c(cc1)CCC(O)=O
InChI:   InChI=1/C11H11NO2S/c13-11(14)6-4-8-3-5-9(12-8)10-2-1-7-15-10/h1-3,5,7,12H,4,6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=10.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -1.91154  SlogP: 2.76037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380633  Sterimol/B1: 2.67802  Sterimol/B2: 3.21631  Sterimol/B3: 3.85731
  Sterimol/B4: 4.30818  Sterimol/L: 14.9216 
 
 Surface and Volume Properties
  Accessible surface: 431.602  Positive charged surface: 228.709  Negative charged surface: 202.894  Volume: 203.375
  Hydrophobic surface: 314.977  Hydrophilic surface: 116.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00066076
ASINEX-ZINC00054520