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PUBCHEM-ZINC05592417

 MMsINC code: MMs03316529
Type: Neutral
Formula: C14H14BrNO4S
SMILES:   Brc1cc(cc(OC)c1OCC)-c1sc(C(O)=O)c(n1)C
InChI:   InChI=1/C14H14BrNO4S/c1-4-20-11-9(15)5-8(6-10(11)19-3)13-16-7(2)12(21-13)14(17)18/h5-6H,4H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.239 g/mol  logS: -4.89424  SlogP: 3.98652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186884  Sterimol/B1: 2.44102  Sterimol/B2: 3.1013  Sterimol/B3: 4.71686
  Sterimol/B4: 6.21704  Sterimol/L: 16.322 
 
 Surface and Volume Properties
  Accessible surface: 562.898  Positive charged surface: 320.64  Negative charged surface: 242.258  Volume: 293
  Hydrophobic surface: 424.123  Hydrophilic surface: 138.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316530
PUBCHEM-ZINC05592417