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CHEMDIV-ZINC05068202

 MMsINC code: MMs00986843
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCC1C(=O)NCCc1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c24-19(20-12-11-14-6-2-1-3-7-14)16-9-5-13-23(16)28(25,26)17-10-4-8-15-18(17)22-27-21-15/h1-4,6-8,10,16H,5,9,11-13H2,(H,20,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=80.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.36251  SlogP: 2.20327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725538  Sterimol/B1: 3.80082  Sterimol/B2: 3.85028  Sterimol/B3: 5.26289
  Sterimol/B4: 6.63495  Sterimol/L: 18.5929 
 
 Surface and Volume Properties
  Accessible surface: 653.272  Positive charged surface: 404.455  Negative charged surface: 248.816  Volume: 361.625
  Hydrophobic surface: 482.541  Hydrophilic surface: 170.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.