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CHEMBLOCK-ZINC00717812

 MMsINC code: MMs00508145
Type: Neutral
Formula: C15H17BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OC1CCCC1)=O
InChI:   InChI=1/C15H17BrN2O3S/c1-8-12(14(19)21-9-4-2-3-5-9)13(18-15(20)17-8)10-6-7-11(16)22-10/h6-7,9,13H,2-5H2,1H3,(H2,17,18,20)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.282 g/mol  logS: -4.6818  SlogP: 3.7198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148189  Sterimol/B1: 2.25854  Sterimol/B2: 4.11954  Sterimol/B3: 4.52366
  Sterimol/B4: 9.49487  Sterimol/L: 13.7406 
 
 Surface and Volume Properties
  Accessible surface: 544.684  Positive charged surface: 287.464  Negative charged surface: 257.22  Volume: 306.25
  Hydrophobic surface: 431.692  Hydrophilic surface: 112.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.