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PUBCHEM-ZINC06520179

 MMsINC code: MMs03778691
Type: Neutral
Formula: C14H15BrN2O3S
SMILES:   BrCCOCN1C(Sc2ccccc2)=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H15BrN2O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.255 g/mol  logS: -4.43618  SlogP: 2.931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280322  Sterimol/B1: 2.32706  Sterimol/B2: 3.18553  Sterimol/B3: 6.41985
  Sterimol/B4: 7.87131  Sterimol/L: 13.913 
 
 Surface and Volume Properties
  Accessible surface: 529.792  Positive charged surface: 268.996  Negative charged surface: 260.796  Volume: 294
  Hydrophobic surface: 316.357  Hydrophilic surface: 213.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.