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PUBCHEM-ZINC02008345

 MMsINC code: MMs02847646
Type: Neutral
Formula: C15H11NO2S
SMILES:   s1c2cc(ccc2nc1-c1ccccc1)CC(O)=O
InChI:   InChI=1/C15H11NO2S/c17-14(18)9-10-6-7-12-13(8-10)19-15(16-12)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.324 g/mol  logS: -4.78652  SlogP: 3.59037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238174  Sterimol/B1: 2.9483  Sterimol/B2: 3.24549  Sterimol/B3: 3.60714
  Sterimol/B4: 4.4749  Sterimol/L: 16.6796 
 
 Surface and Volume Properties
  Accessible surface: 492.133  Positive charged surface: 263.572  Negative charged surface: 228.561  Volume: 245.75
  Hydrophobic surface: 372.56  Hydrophilic surface: 119.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02847647
PUBCHEM-ZINC02008345