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PUBCHEM-ZINC05853884

 MMsINC code: MMs03418481
Type: Neutral
Formula: C11H19N5O2S
SMILES:   S(CCC(O)=O)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C11H19N5O2S/c1-4-12-9-14-10(13-7(2)3)16-11(15-9)19-6-5-8(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-72.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.372 g/mol  logS: -3.72913  SlogP: 1.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410222  Sterimol/B1: 2.03812  Sterimol/B2: 3.18257  Sterimol/B3: 3.44569
  Sterimol/B4: 9.23941  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 548.747  Positive charged surface: 379.153  Negative charged surface: 169.594  Volume: 269.5
  Hydrophobic surface: 260.29  Hydrophilic surface: 288.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03418482
PUBCHEM-ZINC05853884