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COMGENEX-ZINC04460899

 MMsINC code: MMs01140653
Type: Neutral
Formula: C16H18BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(C(C)C)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C16H18BrN3O2S/c1-10(2)20(15(22)12-5-4-6-13(17)7-12)9-14(21)19-16-18-8-11(3)23-16/h4-8,10H,9H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=257.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.309 g/mol  logS: -4.95102  SlogP: 3.70332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659096  Sterimol/B1: 3.37527  Sterimol/B2: 4.0533  Sterimol/B3: 4.3608
  Sterimol/B4: 4.94467  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 588.513  Positive charged surface: 308.793  Negative charged surface: 279.72  Volume: 320.75
  Hydrophobic surface: 468.718  Hydrophilic surface: 119.795
 
 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.