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ASINEX-ZINC05059878

 MMsINC code: MMs00440792
Type: Neutral
Formula: C16H15N3O3S3
SMILES:   s1c2c(nc1SCC(=O)NCc1ccc(S(=O)(=O)N)cc1)cccc2
InChI:   InChI=1/C16H15N3O3S3/c17-25(21,22)12-7-5-11(6-8-12)9-18-15(20)10-23-16-19-13-3-1-2-4-14(13)24-16/h1-8H,9-10H2,(H,18,20)(H2,17,21,22)

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Potential Energy
Epot(MMFF94)=29.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.512 g/mol  logS: -5.86021  SlogP: 2.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241088  Sterimol/B1: 3.61621  Sterimol/B2: 3.61963  Sterimol/B3: 3.82376
  Sterimol/B4: 5.47341  Sterimol/L: 21.5807 
 
 Surface and Volume Properties
  Accessible surface: 636.173  Positive charged surface: 319.223  Negative charged surface: 316.95  Volume: 330.25
  Hydrophobic surface: 378.869  Hydrophilic surface: 257.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00440793
ASINEX-ZINC05059878