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CHEMDIV-ZINC05068195

 MMsINC code: MMs00986840
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCC1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c1-13(14-7-3-2-4-8-14)20-19(24)16-10-6-12-23(16)28(25,26)17-11-5-9-15-18(17)22-27-21-15/h2-5,7-9,11,13,16H,6,10,12H2,1H3,(H,20,24)/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=78.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.62825  SlogP: 2.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121129  Sterimol/B1: 3.01466  Sterimol/B2: 3.21219  Sterimol/B3: 5.13874
  Sterimol/B4: 7.43014  Sterimol/L: 16.6011 
 
 Surface and Volume Properties
  Accessible surface: 638.555  Positive charged surface: 386.595  Negative charged surface: 251.96  Volume: 363.375
  Hydrophobic surface: 458.584  Hydrophilic surface: 179.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.