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CHEMBRIDGE-ZINC02451237

 MMsINC code: MMs00709308
Type: Ionized
Formula: C16H9BrN2O6S2-2
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)/p-2/b12-11-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=62.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.292 g/mol  logS: -6.28513  SlogP: -0.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111692  Sterimol/B1: 3.93512  Sterimol/B2: 4.32261  Sterimol/B3: 4.93853
  Sterimol/B4: 7.09839  Sterimol/L: 14.3246 
 
 Surface and Volume Properties
  Accessible surface: 597.355  Positive charged surface: 184.34  Negative charged surface: 413.014  Volume: 340.5
  Hydrophobic surface: 244.425  Hydrophilic surface: 352.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs00709307
CHEMBRIDGE-ZINC02451237