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NCID-ZINC01768593

 MMsINC code: MMs02370620
Type: Neutral
Formula: C11H11BrN2O2S
SMILES:   Brc1cc2nc(SCC(OCC)=O)[nH]c2cc1
InChI:   InChI=1/C11H11BrN2O2S/c1-2-16-10(15)6-17-11-13-8-4-3-7(12)5-9(8)14-11/h3-5H,2,6H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=21.6749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.191 g/mol  logS: -5.25349  SlogP: 2.9806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00901859  Sterimol/B1: 2.37492  Sterimol/B2: 2.37551  Sterimol/B3: 4.17906
  Sterimol/B4: 5.05626  Sterimol/L: 16.8449 
 
 Surface and Volume Properties
  Accessible surface: 509.011  Positive charged surface: 261.873  Negative charged surface: 247.138  Volume: 245.25
  Hydrophobic surface: 357.728  Hydrophilic surface: 151.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.