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CHEMBRIDGE-ZINC02998531

 MMsINC code: MMs00748827
Type: Ionized
Formula: C15H10BrClNO3S-
SMILES:   Brc1cc(C(=O)[O-])c(NC(=O)CSc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C15H11BrClNO3S/c16-9-1-6-13(12(7-9)15(20)21)18-14(19)8-22-11-4-2-10(17)3-5-11/h1-7H,8H2,(H,18,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.672 g/mol  logS: -6.45724  SlogP: 3.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120647  Sterimol/B1: 2.59461  Sterimol/B2: 2.74467  Sterimol/B3: 3.46846
  Sterimol/B4: 6.4671  Sterimol/L: 19.3729 
 
 Surface and Volume Properties
  Accessible surface: 579.715  Positive charged surface: 192.02  Negative charged surface: 387.695  Volume: 304.25
  Hydrophobic surface: 434.549  Hydrophilic surface: 145.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00748826
CHEMBRIDGE-ZINC02998531