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CHEMDIV-ZINC00215218

 MMsINC code: MMs00841617
Type: Neutral
Formula: C14H13N3O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCc1ccccc1OC
InChI:   InChI=1/C14H13N3O3S2/c1-20-12-7-3-2-5-10(12)9-15-22(18,19)13-8-4-6-11-14(13)17-21-16-11/h2-8,15H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.408 g/mol  logS: -3.55089  SlogP: 2.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149664  Sterimol/B1: 2.20037  Sterimol/B2: 4.45556  Sterimol/B3: 5.50723
  Sterimol/B4: 7.66895  Sterimol/L: 14.1013 
 
 Surface and Volume Properties
  Accessible surface: 531.69  Positive charged surface: 318.841  Negative charged surface: 212.849  Volume: 280
  Hydrophobic surface: 354.189  Hydrophilic surface: 177.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.