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CHEMDIV-ZINC04035805

 MMsINC code: MMs00923920
Type: Neutral
Formula: C18H19N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CC(CCC1)C(=O)NCc1ncccc1
InChI:   InChI=1/C18H19N5O3S2/c24-18(20-11-14-6-1-2-9-19-14)13-5-4-10-23(12-13)28(25,26)16-8-3-7-15-17(16)22-27-21-15/h1-3,6-9,13H,4-5,10-12H2,(H,20,24)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.514 g/mol  logS: -2.9523  SlogP: 2.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138116  Sterimol/B1: 4.41303  Sterimol/B2: 5.14207  Sterimol/B3: 5.18708
  Sterimol/B4: 5.49806  Sterimol/L: 15.4242 
 
 Surface and Volume Properties
  Accessible surface: 636.726  Positive charged surface: 408.447  Negative charged surface: 228.28  Volume: 358.125
  Hydrophobic surface: 433.018  Hydrophilic surface: 203.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.