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PUBCHEM-ZINC06596543

 MMsINC code: MMs03814565
Type: Neutral
Formula: C14H16BrN3OS
SMILES:   Brc1cc(ccc1)CNC(=O)c1nc(sc1)C(N)CC
InChI:   InChI=1/C14H16BrN3OS/c1-2-11(16)14-18-12(8-20-14)13(19)17-7-9-4-3-5-10(15)6-9/h3-6,8,11H,2,7,16H2,1H3,(H,17,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.272 g/mol  logS: -3.43757  SlogP: 3.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913248  Sterimol/B1: 2.21669  Sterimol/B2: 3.20419  Sterimol/B3: 5.64285
  Sterimol/B4: 7.86491  Sterimol/L: 14.581 
 
 Surface and Volume Properties
  Accessible surface: 577.329  Positive charged surface: 299.123  Negative charged surface: 278.206  Volume: 294.5
  Hydrophobic surface: 443.675  Hydrophilic surface: 133.654
 
 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.