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CHEMDIV-ZINC02467724

 MMsINC code: MMs00878725
Type: Neutral
Formula: C19H24N4O3S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H24N4O3S2/c24-19(22-12-10-21(11-13-22)17-6-1-2-8-20-17)16-5-3-9-23(15-16)28(25,26)18-7-4-14-27-18/h1-2,4,6-8,14,16H,3,5,9-13,15H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.558 g/mol  logS: -2.5626  SlogP: 1.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872477  Sterimol/B1: 4.13185  Sterimol/B2: 4.37084  Sterimol/B3: 5.11745
  Sterimol/B4: 5.95004  Sterimol/L: 17.0646 
 
 Surface and Volume Properties
  Accessible surface: 639.372  Positive charged surface: 406.467  Negative charged surface: 232.905  Volume: 376
  Hydrophobic surface: 534.011  Hydrophilic surface: 105.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.