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PUBCHEM-ZINC02189001

 MMsINC code: MMs02883527
Type: Neutral
Formula: C12H9BrN2O4S2
SMILES:   Brc1cc(\C=C/2\SC(=S)N(CC)C\2=O)c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C12H9BrN2O4S2/c1-2-14-11(17)9(21-12(14)20)4-6-3-7(13)5-8(10(6)16)15(18)19/h3-5,16H,2H2,1H3/b9-4-

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Potential Energy
Epot(MMFF94)=86.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.25 g/mol  logS: -6.08383  SlogP: 3.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262354  Sterimol/B1: 2.28013  Sterimol/B2: 3.35642  Sterimol/B3: 3.56401
  Sterimol/B4: 6.59114  Sterimol/L: 15.7877 
 
 Surface and Volume Properties
  Accessible surface: 529.638  Positive charged surface: 186.972  Negative charged surface: 342.666  Volume: 277.75
  Hydrophobic surface: 266.419  Hydrophilic surface: 263.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.