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PUBCHEM-ZINC06563630

 MMsINC code: MMs03797663
Type: Neutral
Formula: C13H15BrN2O3S
SMILES:   Brc1cc(C(O)=O)c(NC(=S)NC(=O)CC(C)C)cc1
InChI:   InChI=1/C13H15BrN2O3S/c1-7(2)5-11(17)16-13(20)15-10-4-3-8(14)6-9(10)12(18)19/h3-4,6-7H,5H2,1-2H3,(H,18,19)(H2,15,16,17,20)

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Potential Energy
Epot(MMFF94)=102.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.244 g/mol  logS: -5.34982  SlogP: 3.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256198  Sterimol/B1: 2.76064  Sterimol/B2: 3.08068  Sterimol/B3: 4.37325
  Sterimol/B4: 5.44355  Sterimol/L: 16.9739 
 
 Surface and Volume Properties
  Accessible surface: 549.279  Positive charged surface: 287.773  Negative charged surface: 261.506  Volume: 283.875
  Hydrophobic surface: 325.701  Hydrophilic surface: 223.578
 
 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


MMs03797664
PUBCHEM-ZINC06563630