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PUBCHEM-ZINC06358066

 MMsINC code: MMs03684423
Type: Neutral
Formula: C16H20BrN3OS
SMILES:   Brc1cc(ccc1)CNC(=O)c1nc(sc1)C(N)CC(C)C
InChI:   InChI=1/C16H20BrN3OS/c1-10(2)6-13(18)16-20-14(9-22-16)15(21)19-8-11-4-3-5-12(17)7-11/h3-5,7,9-10,13H,6,8,18H2,1-2H3,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.326 g/mol  logS: -4.46801  SlogP: 4.2434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856132  Sterimol/B1: 2.58096  Sterimol/B2: 3.51597  Sterimol/B3: 6.28771
  Sterimol/B4: 7.58093  Sterimol/L: 15.5186 
 
 Surface and Volume Properties
  Accessible surface: 621.82  Positive charged surface: 323.669  Negative charged surface: 298.15  Volume: 327.375
  Hydrophobic surface: 474.747  Hydrophilic surface: 147.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.