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ENAMINE-ZINC06785896

 MMsINC code: MMs01696396
Type: Neutral
Formula: C13H21N5OS
SMILES:   S(CC(=O)N(CC1CC1)CCC)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H21N5OS/c1-2-5-18(7-9-3-4-9)12(19)8-20-13-16-10(14)6-11(15)17-13/h6,9H,2-5,7-8H2,1H3,(H4,14,15,16,17)

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Potential Energy
Epot(MMFF94)=5.67355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.411 g/mol  logS: -3.19943  SlogP: 1.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047572  Sterimol/B1: 2.19437  Sterimol/B2: 2.68639  Sterimol/B3: 3.39213
  Sterimol/B4: 8.29771  Sterimol/L: 16.2275 
 
 Surface and Volume Properties
  Accessible surface: 561.743  Positive charged surface: 385.07  Negative charged surface: 176.673  Volume: 284.5
  Hydrophobic surface: 260.623  Hydrophilic surface: 301.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.