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ASINEX-ZINC02597343

 MMsINC code: MMs00275620
Type: Neutral
Formula: C12H14BrNO3S
SMILES:   Brc1ccc(NC(=O)CCCSCC(O)=O)cc1
InChI:   InChI=1/C12H14BrNO3S/c13-9-3-5-10(6-4-9)14-11(15)2-1-7-18-8-12(16)17/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=47.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.218 g/mol  logS: -3.74877  SlogP: 2.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153046  Sterimol/B1: 2.40244  Sterimol/B2: 3.06935  Sterimol/B3: 3.1209
  Sterimol/B4: 4.64794  Sterimol/L: 19.8362 
 
 Surface and Volume Properties
  Accessible surface: 545.71  Positive charged surface: 289.683  Negative charged surface: 256.028  Volume: 263.875
  Hydrophobic surface: 371.497  Hydrophilic surface: 174.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00275621
ASINEX-ZINC02597343