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CHEMDIV-ZINC03013687

 MMsINC code: MMs00902070
Type: Neutral
Formula: C17H16BrNO3S
SMILES:   Brc1ccc(cc1)COc1ccccc1C1SCC(N1)C(O)=O
InChI:   InChI=1/C17H16BrNO3S/c18-12-7-5-11(6-8-12)9-22-15-4-2-1-3-13(15)16-19-14(10-23-16)17(20)21/h1-8,14,16,19H,9-10H2,(H,20,21)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.289 g/mol  logS: -5.05134  SlogP: 4.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887935  Sterimol/B1: 2.87465  Sterimol/B2: 3.51206  Sterimol/B3: 3.81056
  Sterimol/B4: 9.4647  Sterimol/L: 15.3269 
 
 Surface and Volume Properties
  Accessible surface: 597.169  Positive charged surface: 304.702  Negative charged surface: 292.467  Volume: 322
  Hydrophobic surface: 468.064  Hydrophilic surface: 129.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00902071
CHEMDIV-ZINC03013687