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PUBCHEM-ZINC03605722

 MMsINC code: MMs03020225
Type: Neutral
Formula: C13H21N5OS
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H21N5OS/c1-8-3-9(2)6-18(5-8)12(19)7-20-13-16-10(14)4-11(15)17-13/h4,8-9H,3,5-7H2,1-2H3,(H4,14,15,16,17)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=7.87865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.411 g/mol  logS: -3.19943  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459814  Sterimol/B1: 2.15493  Sterimol/B2: 2.96598  Sterimol/B3: 4.90749
  Sterimol/B4: 5.69722  Sterimol/L: 16.6139 
 
 Surface and Volume Properties
  Accessible surface: 534.912  Positive charged surface: 379.422  Negative charged surface: 155.489  Volume: 281.625
  Hydrophobic surface: 250.76  Hydrophilic surface: 284.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.