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ENAMINE-ZINC05233997

 MMsINC code: MMs01601130
Type: Neutral
Formula: C10H9BrN2OS
SMILES:   Brc1ccc(\N=C/2\SC(C)C(=O)N\2)cc1
InChI:   InChI=1/C10H9BrN2OS/c1-6-9(14)13-10(15-6)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=19.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.165 g/mol  logS: -4.68333  SlogP: 2.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889522  Sterimol/B1: 2.30412  Sterimol/B2: 2.7878  Sterimol/B3: 4.10894
  Sterimol/B4: 4.87204  Sterimol/L: 13.7027 
 
 Surface and Volume Properties
  Accessible surface: 442.964  Positive charged surface: 199.189  Negative charged surface: 243.775  Volume: 217.125
  Hydrophobic surface: 300.372  Hydrophilic surface: 142.592
 
 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.