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PUBCHEM-ZINC05926505

 MMsINC code: MMs03446921
Type: Neutral
Formula: C13H13BrN2O2S
SMILES:   Brc1cc(\C=C\2/N(C)C(=S)N(CC)C/2=O)c(O)cc1
InChI:   InChI=1/C13H13BrN2O2S/c1-3-16-12(18)10(15(2)13(16)19)7-8-6-9(14)4-5-11(8)17/h4-7,17H,3H2,1-2H3/b10-7+

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Potential Energy
Epot(MMFF94)=57.3787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.229 g/mol  logS: -4.79532  SlogP: 2.5744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694111  Sterimol/B1: 3.34055  Sterimol/B2: 3.42122  Sterimol/B3: 3.57865
  Sterimol/B4: 7.41454  Sterimol/L: 13.1861 
 
 Surface and Volume Properties
  Accessible surface: 510.789  Positive charged surface: 267.641  Negative charged surface: 243.148  Volume: 272.875
  Hydrophobic surface: 363.032  Hydrophilic surface: 147.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.