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PUBCHEM-ZINC06974813

 MMsINC code: MMs03908737
Type: Neutral
Formula: C17H11BrN2O5S
SMILES:   Brc1cc(ccc1O)\C=C\1/SC(=O)N(Cc2cc([N+](=O)[O-])ccc2)C/1=O
InChI:   InChI=1/C17H11BrN2O5S/c18-13-7-10(4-5-14(13)21)8-15-16(22)19(17(23)26-15)9-11-2-1-3-12(6-11)20(24)25/h1-8,21H,9H2/b15-8+

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Potential Energy
Epot(MMFF94)=73.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.254 g/mol  logS: -6.27124  SlogP: 4.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633885  Sterimol/B1: 2.75934  Sterimol/B2: 4.31723  Sterimol/B3: 5.66064
  Sterimol/B4: 6.14453  Sterimol/L: 14.5123 
 
 Surface and Volume Properties
  Accessible surface: 555.391  Positive charged surface: 229.387  Negative charged surface: 326.003  Volume: 328.625
  Hydrophobic surface: 344.429  Hydrophilic surface: 210.962
 
 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.