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ENAMINE-ZINC05374397

 MMsINC code: MMs01608566
Type: Neutral
Formula: C11H11BrN2OS
SMILES:   Brc1ccc(\N=C/2\SC(CC)C(=O)N\2)cc1
InChI:   InChI=1/C11H11BrN2OS/c1-2-9-10(15)14-11(16-9)13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,13,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=20.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.192 g/mol  logS: -4.8851  SlogP: 3.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905746  Sterimol/B1: 2.44647  Sterimol/B2: 2.60344  Sterimol/B3: 3.73921
  Sterimol/B4: 6.43075  Sterimol/L: 13.4863 
 
 Surface and Volume Properties
  Accessible surface: 464.86  Positive charged surface: 221.773  Negative charged surface: 243.088  Volume: 232.75
  Hydrophobic surface: 329.923  Hydrophilic surface: 134.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.