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PUBCHEM-ZINC05698889

 MMsINC code: MMs03352235
Type: Neutral
Formula: C10H18N6O2S
SMILES:   S(CC(N)C(O)=O)c1nc(nc(n1)N(C)C)N(C)C
InChI:   InChI=1/C10H18N6O2S/c1-15(2)8-12-9(16(3)4)14-10(13-8)19-5-6(11)7(17)18/h6H,5,11H2,1-4H3,(H,17,18)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.36 g/mol  logS: -2.81884  SlogP: -0.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434301  Sterimol/B1: 2.45548  Sterimol/B2: 3.00462  Sterimol/B3: 3.37017
  Sterimol/B4: 8.14589  Sterimol/L: 14.5286 
 
 Surface and Volume Properties
  Accessible surface: 533.429  Positive charged surface: 433.442  Negative charged surface: 99.9869  Volume: 265.375
  Hydrophobic surface: 310.934  Hydrophilic surface: 222.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.