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NCID-ZINC01595677

 MMsINC code: MMs02249945
Type: Ionized
Formula: C16H14N5O4S4-
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1
InChI:   InChI=1/C16H15N5O4S4/c17-28(22,23)13-5-1-11(2-6-13)19-15(26)20-12-3-7-14(8-4-12)29(24,25)21-16-18-9-10-27-16/h1-10H,(H5,17,18,19,20,21,22,23,26)/p-1

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Potential Energy
Epot(MMFF94)=29.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.583 g/mol  logS: -5.8529  SlogP: 2.7244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424725  Sterimol/B1: 3.30495  Sterimol/B2: 3.81264  Sterimol/B3: 4.38243
  Sterimol/B4: 6.46817  Sterimol/L: 19.8726 
 
 Surface and Volume Properties
  Accessible surface: 676.711  Positive charged surface: 290.706  Negative charged surface: 386.005  Volume: 372.875
  Hydrophobic surface: 377.826  Hydrophilic surface: 298.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 3  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: 0
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MMs02249944
NCID-ZINC01595677