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IFLAB-ZINC04536945

 MMsINC code: MMs02058763
Type: Neutral
Formula: C15H21N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCC(CC2)C)n1N
InChI:   InChI=1/C15H21N5OS2/c1-10-4-6-11(7-5-10)17-13(21)9-23-15-19-18-14(20(15)16)12-3-2-8-22-12/h2-3,8,10-11H,4-7,9,16H2,1H3,(H,17,21)/t10-,11+

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Potential Energy
Epot(MMFF94)=55.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.499 g/mol  logS: -6.05359  SlogP: 2.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386852  Sterimol/B1: 2.02035  Sterimol/B2: 2.90589  Sterimol/B3: 4.94414
  Sterimol/B4: 6.39938  Sterimol/L: 19.0974 
 
 Surface and Volume Properties
  Accessible surface: 605.061  Positive charged surface: 365.313  Negative charged surface: 239.748  Volume: 321.75
  Hydrophobic surface: 423.191  Hydrophilic surface: 181.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.