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PUBCHEM-ZINC05822748

 MMsINC code: MMs03401344
Type: Neutral
Formula: C12H13BrN2O3S
SMILES:   Brc1cc(C(O)=O)c(NC(=S)NC(=O)CCC)cc1
InChI:   InChI=1/C12H13BrN2O3S/c1-2-3-10(16)15-12(19)14-9-5-4-7(13)6-8(9)11(17)18/h4-6H,2-3H2,1H3,(H,17,18)(H2,14,15,16,19)

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Potential Energy
Epot(MMFF94)=93.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.217 g/mol  logS: -4.8346  SlogP: 2.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252226  Sterimol/B1: 2.84374  Sterimol/B2: 2.95826  Sterimol/B3: 4.76257
  Sterimol/B4: 5.04702  Sterimol/L: 17.1075 
 
 Surface and Volume Properties
  Accessible surface: 524.43  Positive charged surface: 271.438  Negative charged surface: 252.992  Volume: 266.5
  Hydrophobic surface: 311.717  Hydrophilic surface: 212.713
 
 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


MMs03401345
PUBCHEM-ZINC05822748