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CHEMDIV-ZINC00138340

 MMsINC code: MMs00834439
Type: Neutral
Formula: C10H9BrFNO2S
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)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=40.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.155 g/mol  logS: -3.52804  SlogP: 2.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906808  Sterimol/B1: 2.54349  Sterimol/B2: 2.90498  Sterimol/B3: 4.2811
  Sterimol/B4: 6.73376  Sterimol/L: 12.9911 
 
 Surface and Volume Properties
  Accessible surface: 438.756  Positive charged surface: 181.653  Negative charged surface: 257.103  Volume: 221.75
  Hydrophobic surface: 290.026  Hydrophilic surface: 148.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00834440
CHEMDIV-ZINC00138340