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PUBCHEM-ZINC00128824

 MMsINC code: MMs02634430
Type: Neutral
Formula: C13H11N3O2S2
SMILES:   s1c2ncccc2nc1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H11N3O2S2/c1-9-4-6-10(7-5-9)20(17,18)16-13-15-11-3-2-8-14-12(11)19-13/h2-8H,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.382 g/mol  logS: -4.31385  SlogP: 2.80052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893129  Sterimol/B1: 2.38623  Sterimol/B2: 2.80226  Sterimol/B3: 4.47299
  Sterimol/B4: 7.79961  Sterimol/L: 14.145 
 
 Surface and Volume Properties
  Accessible surface: 492.149  Positive charged surface: 263.144  Negative charged surface: 229.005  Volume: 255.375
  Hydrophobic surface: 345.627  Hydrophilic surface: 146.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.