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ENAMINE-ZINC05781854

 MMsINC code: MMs01637970
Type: Neutral
Formula: C12H15BrFN3O2S
SMILES:   Brc1cc(F)c(NC(=O)C(NC(=O)N)CCSC)cc1
InChI:   InChI=1/C12H15BrFN3O2S/c1-20-5-4-10(17-12(15)19)11(18)16-9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=47.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.239 g/mol  logS: -4.28577  SlogP: 2.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471772  Sterimol/B1: 2.46592  Sterimol/B2: 2.83425  Sterimol/B3: 3.66434
  Sterimol/B4: 7.49995  Sterimol/L: 17.0553 
 
 Surface and Volume Properties
  Accessible surface: 553.924  Positive charged surface: 280.829  Negative charged surface: 273.095  Volume: 282.625
  Hydrophobic surface: 375.36  Hydrophilic surface: 178.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.