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KEYORGANICS-ZINC04106491

 MMsINC code: MMs02123449
Type: Neutral
Formula: C11H10BrNO2S
SMILES:   Brc1ccc(cc1)CC=1SCC(N=1)C(O)=O
InChI:   InChI=1/C11H10BrNO2S/c12-8-3-1-7(2-4-8)5-10-13-9(6-16-10)11(14)15/h1-4,9H,5-6H2,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.176 g/mol  logS: -4.12894  SlogP: 2.59007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153191  Sterimol/B1: 2.44979  Sterimol/B2: 4.21256  Sterimol/B3: 4.51589
  Sterimol/B4: 4.91579  Sterimol/L: 12.6342 
 
 Surface and Volume Properties
  Accessible surface: 465.057  Positive charged surface: 226.118  Negative charged surface: 238.939  Volume: 230.375
  Hydrophobic surface: 321.86  Hydrophilic surface: 143.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02123450
KEYORGANICS-ZINC04106491