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ASINEX-ZINC04943277

 MMsINC code: MMs00407818
Type: Neutral
Formula: C14H15BrN2OS
SMILES:   Brc1ccc(cc1)CSC=1NC(=O)C=C(N=1)C(C)C
InChI:   InChI=1/C14H15BrN2OS/c1-9(2)12-7-13(18)17-14(16-12)19-8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=5.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.257 g/mol  logS: -5.28243  SlogP: 3.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105367  Sterimol/B1: 2.37522  Sterimol/B2: 2.49084  Sterimol/B3: 4.87401
  Sterimol/B4: 7.24939  Sterimol/L: 15.7904 
 
 Surface and Volume Properties
  Accessible surface: 542.942  Positive charged surface: 259.3  Negative charged surface: 283.642  Volume: 281.5
  Hydrophobic surface: 378.937  Hydrophilic surface: 164.005
 
 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.