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PUBCHEM-ZINC00971398

 MMsINC code: MMs02746661
Type: Neutral
Formula: C16H15BrN2O2S
SMILES:   Brc1ccc(NC(=O)C2N(CCC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C16H15BrN2O2S/c17-11-5-7-12(8-6-11)18-15(20)13-3-1-9-19(13)16(21)14-4-2-10-22-14/h2,4-8,10,13H,1,3,9H2,(H,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=103.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.278 g/mol  logS: -4.87089  SlogP: 3.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709584  Sterimol/B1: 2.49383  Sterimol/B2: 3.33279  Sterimol/B3: 3.94177
  Sterimol/B4: 8.01511  Sterimol/L: 16.8981 
 
 Surface and Volume Properties
  Accessible surface: 565.633  Positive charged surface: 270.949  Negative charged surface: 294.685  Volume: 305.375
  Hydrophobic surface: 515.193  Hydrophilic surface: 50.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.