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PUBCHEM-ZINC06092316

 MMsINC code: MMs03538423
Type: Neutral
Formula: C9H10BrNO2S
SMILES:   Brc1cc(SCC(N)C(O)=O)ccc1
InChI:   InChI=1/C9H10BrNO2S/c10-6-2-1-3-7(4-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=43.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.154 g/mol  logS: -3.18387  SlogP: 1.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481801  Sterimol/B1: 2.67838  Sterimol/B2: 3.11254  Sterimol/B3: 3.14351
  Sterimol/B4: 6.11084  Sterimol/L: 12.3501 
 
 Surface and Volume Properties
  Accessible surface: 438.168  Positive charged surface: 196.934  Negative charged surface: 241.234  Volume: 209.875
  Hydrophobic surface: 262.284  Hydrophilic surface: 175.884
 
 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.