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PUBCHEM-ZINC06349757

 MMsINC code: MMs03679766
Type: Neutral
Formula: C21H28N6OS
SMILES:   S(C(CC)C(=O)NCCCC)c1nc-2nnc(c-2c(n1-c1ccccc1C)N)C
InChI:   InChI=1/C21H28N6OS/c1-5-7-12-23-20(28)16(6-2)29-21-24-19-17(14(4)25-26-19)18(22)27(21)15-11-9-8-10-13(15)3/h8-11,16H,5-7,12,22H2,1-4H3,(H,23,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=131.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -6.92772  SlogP: 3.75314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14766  Sterimol/B1: 4.38237  Sterimol/B2: 5.16916  Sterimol/B3: 6.13931
  Sterimol/B4: 7.89607  Sterimol/L: 16.9404 
 
 Surface and Volume Properties
  Accessible surface: 699.056  Positive charged surface: 501.963  Negative charged surface: 192.246  Volume: 405.625
  Hydrophobic surface: 579.972  Hydrophilic surface: 119.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.