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IBS-ZINC02403800

 MMsINC code: MMs01852799
Type: Neutral
Formula: C12H15BrN2O3S
SMILES:   Brc1cc(NC(=O)NC(CCSC)C(O)=O)ccc1
InChI:   InChI=1/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.233 g/mol  logS: -3.70807  SlogP: 2.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558989  Sterimol/B1: 2.4711  Sterimol/B2: 2.5566  Sterimol/B3: 3.5672
  Sterimol/B4: 8.89513  Sterimol/L: 15.1155 
 
 Surface and Volume Properties
  Accessible surface: 550.274  Positive charged surface: 272.714  Negative charged surface: 277.56  Volume: 276.875
  Hydrophobic surface: 374.451  Hydrophilic surface: 175.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01852800
IBS-ZINC02403800