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COMGENEX-ZINC04781652

 MMsINC code: MMs01160257
Type: Neutral
Formula: C16H18BrN3O3S
SMILES:   Brc1cc(ccc1)C(=O)N(CCCOC)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18BrN3O3S/c1-23-8-3-7-20(11-14(21)19-16-18-6-9-24-16)15(22)12-4-2-5-13(17)10-12/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=81.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.308 g/mol  logS: -4.32762  SlogP: 3.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616659  Sterimol/B1: 2.86718  Sterimol/B2: 3.78347  Sterimol/B3: 4.95555
  Sterimol/B4: 9.64437  Sterimol/L: 15.7609 
 
 Surface and Volume Properties
  Accessible surface: 631.253  Positive charged surface: 365.147  Negative charged surface: 266.105  Volume: 337.375
  Hydrophobic surface: 531.288  Hydrophilic surface: 99.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.