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ENAMINE-ZINC02634161

 MMsINC code: MMs01264361
Type: Neutral
Formula: C11H12N2OS2
SMILES:   s1c2c(nc1SCC(=O)NCC)cccc2
InChI:   InChI=1/C11H12N2OS2/c1-2-12-10(14)7-15-11-13-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=30.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.362 g/mol  logS: -4.19291  SlogP: 2.5245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836443  Sterimol/B1: 2.37467  Sterimol/B2: 2.37582  Sterimol/B3: 3.24964
  Sterimol/B4: 4.78031  Sterimol/L: 17.0789 
 
 Surface and Volume Properties
  Accessible surface: 479.323  Positive charged surface: 271.193  Negative charged surface: 208.13  Volume: 231.5
  Hydrophobic surface: 333.108  Hydrophilic surface: 146.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.