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ASINEX-ZINC04894776

 MMsINC code: MMs00397372
Type: Neutral
Formula: C13H13BrN2O4S
SMILES:   Brc1ccccc1N1C(=O)C(SCC(N)C(O)=O)CC1=O
InChI:   InChI=1/C13H13BrN2O4S/c14-7-3-1-2-4-9(7)16-11(17)5-10(12(16)18)21-6-8(15)13(19)20/h1-4,8,10H,5-6,15H2,(H,19,20)/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=76.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.227 g/mol  logS: -3.66852  SlogP: 1.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113011  Sterimol/B1: 2.34773  Sterimol/B2: 2.69467  Sterimol/B3: 5.51285
  Sterimol/B4: 6.99776  Sterimol/L: 14.7025 
 
 Surface and Volume Properties
  Accessible surface: 538.742  Positive charged surface: 258.334  Negative charged surface: 280.408  Volume: 285.25
  Hydrophobic surface: 317.158  Hydrophilic surface: 221.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.