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PUBCHEM-ZINC00425056

 MMsINC code: MMs02681813
Type: Neutral
Formula: C12H11BrN2O3S
SMILES:   Brc1cc2c(NC(=S)N(CCCC(O)=O)C2=O)cc1
InChI:   InChI=1/C12H11BrN2O3S/c13-7-3-4-9-8(6-7)11(18)15(12(19)14-9)5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,14,19)(H,16,17)

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Potential Energy
Epot(MMFF94)=19.4592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.201 g/mol  logS: -4.23679  SlogP: 2.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618243  Sterimol/B1: 3.13945  Sterimol/B2: 3.88628  Sterimol/B3: 4.88709
  Sterimol/B4: 5.37697  Sterimol/L: 15.4903 
 
 Surface and Volume Properties
  Accessible surface: 495.769  Positive charged surface: 221.936  Negative charged surface: 273.833  Volume: 259.125
  Hydrophobic surface: 286.147  Hydrophilic surface: 209.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02681814
PUBCHEM-ZINC00425056