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CHEMBRIDGE-ZINC04802521

 MMsINC code: MMs00787126
Type: Neutral
Formula: C15H20BrN3OS
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)NC1CCCC(C)C1C
InChI:   InChI=1/C15H20BrN3OS/c1-9-4-3-5-13(10(9)2)18-15(21)19-14(20)11-6-12(16)8-17-7-11/h6-10,13H,3-5H2,1-2H3,(H2,18,19,20,21)/t9-,10+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=86.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.315 g/mol  logS: -5.01488  SlogP: 3.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984264  Sterimol/B1: 2.20065  Sterimol/B2: 3.72248  Sterimol/B3: 4.63558
  Sterimol/B4: 6.45634  Sterimol/L: 17.1684 
 
 Surface and Volume Properties
  Accessible surface: 564.27  Positive charged surface: 321.083  Negative charged surface: 243.187  Volume: 312.125
  Hydrophobic surface: 419.849  Hydrophilic surface: 144.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.