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PUBCHEM-ZINC05739947

 MMsINC code: MMs03367862
Type: Neutral
Formula: C14H22N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc(cc(n1)N)C
InChI:   InChI=1/C14H22N4OS/c1-9-7-12(15)17-14(16-9)20-8-13(19)18-10(2)5-4-6-11(18)3/h7,10-11H,4-6,8H2,1-3H3,(H2,15,16,17)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.423 g/mol  logS: -3.73156  SlogP: 2.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482207  Sterimol/B1: 3.1249  Sterimol/B2: 3.29199  Sterimol/B3: 3.86891
  Sterimol/B4: 5.97298  Sterimol/L: 15.8015 
 
 Surface and Volume Properties
  Accessible surface: 542.634  Positive charged surface: 373.98  Negative charged surface: 168.654  Volume: 285.5
  Hydrophobic surface: 352.565  Hydrophilic surface: 190.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.