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PUBCHEM-ZINC06707120

 MMsINC code: MMs03843918
Type: Neutral
Formula: C17H14N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N\C=C\C(=O)c2cccnc2)cc1
InChI:   InChI=1/C17H14N4O3S2/c22-16(13-2-1-8-18-12-13)7-9-19-14-3-5-15(6-4-14)26(23,24)21-17-20-10-11-25-17/h1-12,19H,(H,20,21)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -3.42823  SlogP: 3.1474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0349998  Sterimol/B1: 3.73267  Sterimol/B2: 3.73732  Sterimol/B3: 4.41632
  Sterimol/B4: 6.01474  Sterimol/L: 18.1966 
 
 Surface and Volume Properties
  Accessible surface: 610.996  Positive charged surface: 328.801  Negative charged surface: 282.195  Volume: 326.125
  Hydrophobic surface: 428.617  Hydrophilic surface: 182.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03843919
PUBCHEM-ZINC06707120