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ASINEX-ZINC00085494

 MMsINC code: MMs00072266
Type: Neutral
Formula: C14H13N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCc1ccccc1
InChI:   InChI=1/C14H13N3O2S2/c18-21(19,15-10-9-11-5-2-1-3-6-11)13-8-4-7-12-14(13)17-20-16-12/h1-8,15H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.409 g/mol  logS: -3.56198  SlogP: 2.21227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09355  Sterimol/B1: 3.64963  Sterimol/B2: 3.70339  Sterimol/B3: 3.70787
  Sterimol/B4: 6.15485  Sterimol/L: 14.2662 
 
 Surface and Volume Properties
  Accessible surface: 510.71  Positive charged surface: 280.993  Negative charged surface: 229.717  Volume: 272.625
  Hydrophobic surface: 337.911  Hydrophilic surface: 172.799
 
 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.