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ENAMINE-ZINC03526140

 MMsINC code: MMs01491682
Type: Neutral
Formula: C15H14BrN3O3S
SMILES:   Brc1ccccc1NC(=O)COC(=O)c1nc(sc1)NCC=C
InChI:   InChI=1/C15H14BrN3O3S/c1-2-7-17-15-19-12(9-23-15)14(21)22-8-13(20)18-11-6-4-3-5-10(11)16/h2-6,9H,1,7-8H2,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=67.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.265 g/mol  logS: -4.77041  SlogP: 3.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181369  Sterimol/B1: 2.52479  Sterimol/B2: 2.86799  Sterimol/B3: 3.53643
  Sterimol/B4: 8.21896  Sterimol/L: 18.3607 
 
 Surface and Volume Properties
  Accessible surface: 627.447  Positive charged surface: 301.43  Negative charged surface: 326.017  Volume: 318.375
  Hydrophobic surface: 443.587  Hydrophilic surface: 183.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.