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PUBCHEM-ZINC06358159

 MMsINC code: MMs03684533
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-/m1/s1

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Potential Energy
Epot(MMFF94)=44.4098 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: 0.0876351  Sterimol/B1: 3.34169  Sterimol/B2: 3.43861  Sterimol/B3: 4.82536
  Sterimol/B4: 8.37884  Sterimol/L: 14.9789 
 
 Surface and Volume Properties
  Accessible surface: 630.027  Positive charged surface: 334.018  Negative charged surface: 296.008  Volume: 330.25
  Hydrophobic surface: 482.18  Hydrophilic surface: 147.847
 
 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.