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CHEMDIV-ZINC04668342

 MMsINC code: MMs00940602
Type: Neutral
Formula: C10H12BrNO2S
SMILES:   Brc1cc(ccc1)CSCC(N)C(O)=O
InChI:   InChI=1/C10H12BrNO2S/c11-8-3-1-2-7(4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.181 g/mol  logS: -3.12791  SlogP: 2.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603506  Sterimol/B1: 2.45128  Sterimol/B2: 3.15203  Sterimol/B3: 3.57373
  Sterimol/B4: 5.92875  Sterimol/L: 14.3782 
 
 Surface and Volume Properties
  Accessible surface: 478.234  Positive charged surface: 240.476  Negative charged surface: 237.757  Volume: 227.875
  Hydrophobic surface: 299.41  Hydrophilic surface: 178.824
 
 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.