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PUBCHEM-ZINC06593683

 MMsINC code: MMs03812170
Type: Neutral
Formula: C15H18BrN3OS
SMILES:   Brc1cc(ccc1)CNC(=O)c1nc(sc1)C(N)CCC
InChI:   InChI=1/C15H18BrN3OS/c1-2-4-12(17)15-19-13(9-21-15)14(20)18-8-10-5-3-6-11(16)7-10/h3,5-7,9,12H,2,4,8,17H2,1H3,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.299 g/mol  logS: -3.95279  SlogP: 3.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886362  Sterimol/B1: 3.2572  Sterimol/B2: 3.43694  Sterimol/B3: 4.87507
  Sterimol/B4: 8.026  Sterimol/L: 14.8985 
 
 Surface and Volume Properties
  Accessible surface: 608.541  Positive charged surface: 323.442  Negative charged surface: 285.1  Volume: 311.125
  Hydrophobic surface: 477.877  Hydrophilic surface: 130.664
 
 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.