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PUBCHEM-ZINC06202234

 MMsINC code: MMs03609801
Type: Neutral
Formula: C14H23N3OS2
SMILES:   s1cc(nc1C(N)CCSC)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C14H23N3OS2/c1-10-4-3-6-17(8-10)14(18)12-9-20-13(16-12)11(15)5-7-19-2/h9-11H,3-8,15H2,1-2H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.49 g/mol  logS: -2.09388  SlogP: 2.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558665  Sterimol/B1: 3.08361  Sterimol/B2: 3.13628  Sterimol/B3: 4.1088
  Sterimol/B4: 7.11185  Sterimol/L: 16.3853 
 
 Surface and Volume Properties
  Accessible surface: 567.774  Positive charged surface: 371.043  Negative charged surface: 196.731  Volume: 301.75
  Hydrophobic surface: 424.179  Hydrophilic surface: 143.595
 
 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.