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PUBCHEM-ZINC06202233

 MMsINC code: MMs03609800
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)=67.4014 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: 0.0575726  Sterimol/B1: 3.3578  Sterimol/B2: 3.72672  Sterimol/B3: 3.77161
  Sterimol/B4: 6.80416  Sterimol/L: 17.0423 
 
 Surface and Volume Properties
  Accessible surface: 570.327  Positive charged surface: 379.192  Negative charged surface: 191.135  Volume: 303.5
  Hydrophobic surface: 425.242  Hydrophilic surface: 145.085
 
 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.