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ENAMINE-ZINC03327583

 MMsINC code: MMs01374392
Type: Neutral
Formula: C15H21N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCCC2C)n1N
InChI:   InChI=1/C15H21N5OS2/c1-10-5-2-3-6-11(10)17-13(21)9-23-15-19-18-14(20(15)16)12-7-4-8-22-12/h4,7-8,10-11H,2-3,5-6,9,16H2,1H3,(H,17,21)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=55.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.499 g/mol  logS: -5.74014  SlogP: 2.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539405  Sterimol/B1: 2.38391  Sterimol/B2: 2.42813  Sterimol/B3: 5.42563
  Sterimol/B4: 5.9583  Sterimol/L: 19.0613 
 
 Surface and Volume Properties
  Accessible surface: 599.791  Positive charged surface: 358.044  Negative charged surface: 241.747  Volume: 320.875
  Hydrophobic surface: 425.192  Hydrophilic surface: 174.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.