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PUBCHEM-ZINC04376534

 MMsINC code: MMs03117668
Type: Neutral
Formula: C16H18BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(CCC)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C16H18BrN3O2S/c1-3-7-20(15(22)12-5-4-6-13(17)8-12)10-14(21)19-16-18-9-11(2)23-16/h4-6,8-9H,3,7,10H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=74.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.309 g/mol  logS: -4.82558  SlogP: 3.70492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653711  Sterimol/B1: 2.14737  Sterimol/B2: 3.47582  Sterimol/B3: 3.65206
  Sterimol/B4: 11.5175  Sterimol/L: 14.7919 
 
 Surface and Volume Properties
  Accessible surface: 618.617  Positive charged surface: 325.967  Negative charged surface: 292.65  Volume: 329.75
  Hydrophobic surface: 513.55  Hydrophilic surface: 105.067
 
 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.