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COMGENEX-ZINC04526502

MMsINC code: MMs01144788

Type: Neutral
Formula: C16H16BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(CC1CC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H16BrN3O2S/c17-13-5-3-12(4-6-13)15(22)20(9-11-1-2-11)10-14(21)19-16-18-7-8-23-16/h3-8,11H,1-2,9-10H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=93.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.293 g/mol  logS: -4.61192  SlogP: 3.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956152  Sterimol/B1: 3.2173  Sterimol/B2: 3.8637  Sterimol/B3: 5.98321
  Sterimol/B4: 6.76427  Sterimol/L: 14.8456 
 
 Surface and Volume Properties
  Accessible surface: 593.713  Positive charged surface: 299.041  Negative charged surface: 294.672  Volume: 323.625
  Hydrophobic surface: 460.82  Hydrophilic surface: 132.893
 
 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.