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ASINEX-ZINC02353247

 MMsINC code: MMs00269949
Type: Ionized
Formula: C16H8N4O4S2-2
SMILES:   S(=O)([O-])(=[NH])c1cc2c(-c3c(cc(S(=O)([O-])=[NH])cc3)C2=C(C
#N)C#N)cc1
InChI:   InChI=1/C16H8N4O4S2/c17-7-9(8-18)16-14-5-10(25(19,21)22)1-3-12(14)13-4-2-11(6-15(13)16)26(20,23)24/h1-6H,(H2-2,19,20,21,22,23,24)/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.396 g/mol  logS: -5.68896  SlogP: 1.27656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032026  Sterimol/B1: 2.74305  Sterimol/B2: 3.07586  Sterimol/B3: 3.38491
  Sterimol/B4: 7.84478  Sterimol/L: 15.782 
 
 Surface and Volume Properties
  Accessible surface: 550.912  Positive charged surface: 172.709  Negative charged surface: 366.596  Volume: 303.125
  Hydrophobic surface: 221.798  Hydrophilic surface: 329.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 6  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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Parent related molecule:


MMs00269948
ASINEX-ZINC02353247