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CHEMBRIDGE-ZINC00674953

 MMsINC code: MMs00639484
Type: Neutral
Formula: C14H17BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)N(C)C(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C14H17BrN2O3S/c1-7(2)20-13(18)11-8(3)17(4)14(19)16-12(11)9-5-6-10(15)21-9/h5-7,12H,1-4H3,(H,16,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=33.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.271 g/mol  logS: -4.27431  SlogP: 3.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133924  Sterimol/B1: 2.71575  Sterimol/B2: 3.59444  Sterimol/B3: 4.45265
  Sterimol/B4: 9.17771  Sterimol/L: 12.9443 
 
 Surface and Volume Properties
  Accessible surface: 537.227  Positive charged surface: 289.594  Negative charged surface: 247.633  Volume: 300.375
  Hydrophobic surface: 420.462  Hydrophilic surface: 116.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.