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ASINEX-ZINC00819052

 MMsINC code: MMs00180248
Type: Neutral
Formula: C13H14BrNO5S
SMILES:   Brc1cc(cc(OC)c1O)C1SCC(N1C(=O)C)C(O)=O
InChI:   InChI=1/C13H14BrNO5S/c1-6(16)15-9(13(18)19)5-21-12(15)7-3-8(14)11(17)10(4-7)20-2/h3-4,9,12,17H,5H2,1-2H3,(H,18,19)/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.227 g/mol  logS: -3.22849  SlogP: 2.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186315  Sterimol/B1: 2.52093  Sterimol/B2: 5.00713  Sterimol/B3: 5.54373
  Sterimol/B4: 6.07398  Sterimol/L: 12.7182 
 
 Surface and Volume Properties
  Accessible surface: 511.061  Positive charged surface: 294.958  Negative charged surface: 216.102  Volume: 283.125
  Hydrophobic surface: 332.723  Hydrophilic surface: 178.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00180249
ASINEX-ZINC00819052