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ENAMINE-ZINC06886942

 MMsINC code: MMs01711483
Type: Neutral
Formula: C11H11BrN2O2S
SMILES:   Brc1ccc(NC(=O)CN2CCSC2=O)cc1
InChI:   InChI=1/C11H11BrN2O2S/c12-8-1-3-9(4-2-8)13-10(15)7-14-5-6-17-11(14)16/h1-4H,5-7H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=45.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.191 g/mol  logS: -3.94062  SlogP: 2.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825686  Sterimol/B1: 3.18098  Sterimol/B2: 3.65068  Sterimol/B3: 3.75735
  Sterimol/B4: 4.62092  Sterimol/L: 15.2284 
 
 Surface and Volume Properties
  Accessible surface: 486.241  Positive charged surface: 238.708  Negative charged surface: 247.534  Volume: 240.75
  Hydrophobic surface: 349.919  Hydrophilic surface: 136.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.