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NCID-ZINC01601373

 MMsINC code: MMs02254304
Type: Tautomer
Formula: C16H27N5S
SMILES:   S(C)c1nnc(N(CCC(C)C)CCC(C)C)c2nc[nH]c12
InChI:   InChI=1/C16H27N5S/c1-11(2)6-8-21(9-7-12(3)4)15-13-14(18-10-17-13)16(22-5)20-19-15/h10-12H,6-9H2,1-5H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.493 g/mol  logS: -5.22943  SlogP: 3.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218496  Sterimol/B1: 4.02979  Sterimol/B2: 4.034  Sterimol/B3: 5.99826
  Sterimol/B4: 8.36172  Sterimol/L: 15.0017 
 
 Surface and Volume Properties
  Accessible surface: 614.647  Positive charged surface: 431.174  Negative charged surface: 183.473  Volume: 331
  Hydrophobic surface: 429.393  Hydrophilic surface: 185.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs02254303
NCID-ZINC01601373