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CHEMDIV-ZINC00223860

 MMsINC code: MMs00844141
Type: Neutral
Formula: C14H13N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1ccccc1CC
InChI:   InChI=1/C14H13N3O2S2/c1-2-10-6-3-4-7-11(10)17-21(18,19)13-9-5-8-12-14(13)16-20-15-12/h3-9,17H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.409 g/mol  logS: -4.23216  SlogP: 3.05447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361287  Sterimol/B1: 2.54801  Sterimol/B2: 2.79132  Sterimol/B3: 6.09094
  Sterimol/B4: 7.23125  Sterimol/L: 11.6285 
 
 Surface and Volume Properties
  Accessible surface: 459.657  Positive charged surface: 261.292  Negative charged surface: 198.366  Volume: 267.875
  Hydrophobic surface: 296.683  Hydrophilic surface: 162.974
 
 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.