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PUBCHEM-ZINC06563276

 MMsINC code: MMs03797267
Type: Neutral
Formula: C13H15BrN2O3S
SMILES:   Brc1cc(C(O)=O)c(NC(=S)NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C13H15BrN2O3S/c1-13(2,3)11(19)16-12(20)15-9-5-4-7(14)6-8(9)10(17)18/h4-6H,1-3H3,(H,17,18)(H2,15,16,19,20)

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Potential Energy
Epot(MMFF94)=106.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.244 g/mol  logS: -4.72292  SlogP: 3.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547941  Sterimol/B1: 2.55037  Sterimol/B2: 3.64571  Sterimol/B3: 4.25028
  Sterimol/B4: 6.17334  Sterimol/L: 16.0353 
 
 Surface and Volume Properties
  Accessible surface: 534.708  Positive charged surface: 263.035  Negative charged surface: 271.673  Volume: 284.5
  Hydrophobic surface: 313.814  Hydrophilic surface: 220.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03797268
PUBCHEM-ZINC06563276