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ASINEX-ZINC00138446

 MMsINC code: MMs00081334
Type: Ionized
Formula: C10H9BrNO2S-
SMILES:   Brc1cc(ccc1)C1SCC(N1)C(=O)[O-]
InChI:   InChI=1/C10H10BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=46.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.157 g/mol  logS: -3.49351  SlogP: 0.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924853  Sterimol/B1: 2.98194  Sterimol/B2: 3.02482  Sterimol/B3: 4.31858
  Sterimol/B4: 6.26968  Sterimol/L: 12.7217 
 
 Surface and Volume Properties
  Accessible surface: 429.839  Positive charged surface: 162.359  Negative charged surface: 267.481  Volume: 214.5
  Hydrophobic surface: 291.381  Hydrophilic surface: 138.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00081333
ASINEX-ZINC00138446