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PUBCHEM-ZINC03605800

 MMsINC code: MMs03020253
Type: Neutral
Formula: C13H21N5OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H21N5OS/c1-8-4-3-5-9(2)18(8)12(19)7-20-13-16-10(14)6-11(15)17-13/h6,8-9H,3-5,7H2,1-2H3,(H4,14,15,16,17)/t8-,9+

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Potential Energy
Epot(MMFF94)=109.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.411 g/mol  logS: -3.45031  SlogP: 1.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283789  Sterimol/B1: 1.969  Sterimol/B2: 2.89707  Sterimol/B3: 3.23062
  Sterimol/B4: 6.85747  Sterimol/L: 15.6512 
 
 Surface and Volume Properties
  Accessible surface: 512.817  Positive charged surface: 368.146  Negative charged surface: 144.671  Volume: 273.875
  Hydrophobic surface: 257.023  Hydrophilic surface: 255.794
 
 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.