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COMGENEX-ZINC04782512

 MMsINC code: MMs01160908
Type: Neutral
Formula: C16H18BrN3O3S
SMILES:   Brc1ccc(cc1)C(=O)N(CCCOC)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18BrN3O3S/c1-23-9-2-8-20(11-14(21)19-16-18-7-10-24-16)15(22)12-3-5-13(17)6-4-12/h3-7,10H,2,8-9,11H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=85.1583 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: 0.0610417  Sterimol/B1: 2.85075  Sterimol/B2: 3.80423  Sterimol/B3: 5.10867
  Sterimol/B4: 8.05669  Sterimol/L: 15.7653 
 
 Surface and Volume Properties
  Accessible surface: 632.222  Positive charged surface: 365.176  Negative charged surface: 267.046  Volume: 336.125
  Hydrophobic surface: 532.489  Hydrophilic surface: 99.733
 
 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.