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CHEMBRIDGE-ZINC00683641

 MMsINC code: MMs00640302
Type: Neutral
Formula: C13H13BrN2O3S
SMILES:   Brc1cc(ccc1O)C1NC(=S)NC(C)=C1C(OC)=O
InChI:   InChI=1/C13H13BrN2O3S/c1-6-10(12(18)19-2)11(16-13(20)15-6)7-3-4-9(17)8(14)5-7/h3-5,11,17H,1-2H3,(H2,15,16,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2446 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: 0.195648  Sterimol/B1: 3.57711  Sterimol/B2: 4.71227  Sterimol/B3: 5.20891
  Sterimol/B4: 6.80715  Sterimol/L: 12.4618 
 
 Surface and Volume Properties
  Accessible surface: 513.231  Positive charged surface: 263.502  Negative charged surface: 249.729  Volume: 276.625
  Hydrophobic surface: 333.02  Hydrophilic surface: 180.211
 
 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.