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ASINEX-ZINC00122813

 MMsINC code: MMs00078627
Type: Neutral
Formula: C9H7BrN2O2S
SMILES:   Brc1cc2[nH]c(SCC(O)=O)nc2cc1
InChI:   InChI=1/C9H7BrN2O2S/c10-5-1-2-6-7(3-5)12-9(11-6)15-4-8(13)14/h1-3H,4H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=17.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.137 g/mol  logS: -4.51395  SlogP: 2.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00616502  Sterimol/B1: 2.37403  Sterimol/B2: 2.37508  Sterimol/B3: 2.75263
  Sterimol/B4: 5.23195  Sterimol/L: 15.6126 
 
 Surface and Volume Properties
  Accessible surface: 439.425  Positive charged surface: 195.014  Negative charged surface: 244.411  Volume: 207.375
  Hydrophobic surface: 251.6  Hydrophilic surface: 187.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00078628
ASINEX-ZINC00122813