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ENAMINE-ZINC02843317

 MMsINC code: MMs01287897
Type: Neutral
Formula: C20H22N4O2S3
SMILES:   s1c(nnc1SC1CCCCC1NS(=O)(=O)c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C20H22N4O2S3/c25-29(26,16-11-5-2-6-12-16)24-17-13-7-8-14-18(17)27-20-23-22-19(28-20)21-15-9-3-1-4-10-15/h1-6,9-12,17-18,24H,7-8,13-14H2,(H,21,22)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.62 g/mol  logS: -7.15479  SlogP: 4.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442348  Sterimol/B1: 2.8695  Sterimol/B2: 3.8428  Sterimol/B3: 3.92665
  Sterimol/B4: 6.39535  Sterimol/L: 20.9554 
 
 Surface and Volume Properties
  Accessible surface: 686.669  Positive charged surface: 357.454  Negative charged surface: 329.215  Volume: 392.875
  Hydrophobic surface: 536.76  Hydrophilic surface: 149.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.