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ENAMINE-ZINC02503444

 MMsINC code: MMs01251441
Type: Ionized
Formula: C12H10BrN2O4S-
SMILES:   Brc1ccc(NC2SC(=O)N(CCC(=O)[O-])C2=O)cc1
InChI:   InChI=1/C12H11BrN2O4S/c13-7-1-3-8(4-2-7)14-10-11(18)15(12(19)20-10)6-5-9(16)17/h1-4,10,14H,5-6H2,(H,16,17)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.192 g/mol  logS: -3.94124  SlogP: 1.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476012  Sterimol/B1: 2.7882  Sterimol/B2: 2.9894  Sterimol/B3: 4.45089
  Sterimol/B4: 4.82396  Sterimol/L: 17.612 
 
 Surface and Volume Properties
  Accessible surface: 519.722  Positive charged surface: 198.109  Negative charged surface: 321.614  Volume: 264.625
  Hydrophobic surface: 293.99  Hydrophilic surface: 225.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01251440
ENAMINE-ZINC02503444