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IFLAB-ZINC00145157

 MMsINC code: MMs01975421
Type: Neutral
Formula: C11H11NO2S
SMILES:   s1c2c(cccc2)c(N)c1C(OCC)=O
InChI:   InChI=1/C11H11NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -3.46805  SlogP: 2.6602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00997494  Sterimol/B1: 2.37525  Sterimol/B2: 2.37623  Sterimol/B3: 3.44526
  Sterimol/B4: 5.32248  Sterimol/L: 14.394 
 
 Surface and Volume Properties
  Accessible surface: 422.1  Positive charged surface: 246.778  Negative charged surface: 170.278  Volume: 203.875
  Hydrophobic surface: 323.219  Hydrophilic surface: 98.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.