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CHEMDIV-ZINC00138340

 MMsINC code: MMs00834440
Type: Ionized
Formula: C10H8BrFNO2S-
SMILES:   Brc1cc(ccc1F)C1SCC(N1)C(=O)[O-]
InChI:   InChI=1/C10H9BrFNO2S/c11-6-3-5(1-2-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=46.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.147 g/mol  logS: -3.78849  SlogP: 1.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932049  Sterimol/B1: 2.5498  Sterimol/B2: 3.1319  Sterimol/B3: 4.17839
  Sterimol/B4: 6.73441  Sterimol/L: 12.8679 
 
 Surface and Volume Properties
  Accessible surface: 431.748  Positive charged surface: 153.573  Negative charged surface: 278.175  Volume: 217.5
  Hydrophobic surface: 294.059  Hydrophilic surface: 137.689
 
 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:


MMs00834439
CHEMDIV-ZINC00138340