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ENAMINE-ZINC04601308

 MMsINC code: MMs01550328
Type: Neutral
Formula: C16H23N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCC(C)C2C)n1N
InChI:   InChI=1/C16H23N5OS2/c1-10-5-3-6-12(11(10)2)18-14(22)9-24-16-20-19-15(21(16)17)13-7-4-8-23-13/h4,7-8,10-12H,3,5-6,9,17H2,1-2H3,(H,18,22)/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.526 g/mol  logS: -6.25536  SlogP: 2.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347223  Sterimol/B1: 2.17277  Sterimol/B2: 4.05617  Sterimol/B3: 4.41437
  Sterimol/B4: 5.07691  Sterimol/L: 20.334 
 
 Surface and Volume Properties
  Accessible surface: 625.184  Positive charged surface: 370.394  Negative charged surface: 254.789  Volume: 337.5
  Hydrophobic surface: 425.469  Hydrophilic surface: 199.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.