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CHEMBRIDGE-ZINC02451237

 MMsINC code: MMs00709307
Type: Neutral
Formula: C16H11BrN2O6S2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\2/SC(=S)N(C(CCC(O)=O)C(O)=O)C/2=O)cc1
InChI:   InChI=1/C16H11BrN2O6S2/c17-6-1-2-8-7(5-6)11(13(22)18-8)12-14(23)19(16(26)27-12)9(15(24)25)3-4-10(20)21/h1-2,5,9H,3-4H2,(H,18,22)(H,20,21)(H,24,25)/b12-11-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.308 g/mol  logS: -5.76423  SlogP: 2.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161868  Sterimol/B1: 3.71988  Sterimol/B2: 3.77993  Sterimol/B3: 4.99068
  Sterimol/B4: 6.5296  Sterimol/L: 14.5536 
 
 Surface and Volume Properties
  Accessible surface: 600.209  Positive charged surface: 242.955  Negative charged surface: 357.254  Volume: 338.75
  Hydrophobic surface: 249.475  Hydrophilic surface: 350.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs00709308
CHEMBRIDGE-ZINC02451237