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PUBCHEM-ZINC05102680

 MMsINC code: MMs03200520
Type: Neutral
Formula: C13H13BrN2O3S
SMILES:   Brc1ccc(O)cc1C1NC(=S)NC(C)=C1C(OC)=O
InChI:   InChI=1/C13H13BrN2O3S/c1-6-10(12(18)19-2)11(16-13(20)15-6)8-5-7(17)3-4-9(8)14/h3-5,11,17H,1-2H3,(H2,15,16,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=34.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.228 g/mol  logS: -4.46264  SlogP: 2.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225705  Sterimol/B1: 2.91333  Sterimol/B2: 5.32718  Sterimol/B3: 5.64384
  Sterimol/B4: 6.94739  Sterimol/L: 11.6335 
 
 Surface and Volume Properties
  Accessible surface: 496.847  Positive charged surface: 253.029  Negative charged surface: 243.818  Volume: 275.25
  Hydrophobic surface: 306.188  Hydrophilic surface: 190.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.