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PUBCHEM-ZINC06223631

 MMsINC code: MMs03618696
Type: Neutral
Formula: C13H20N2OS2
SMILES:   s1cc(nc1SCC(=O)N(C)C1CCCCC1)C
InChI:   InChI=1/C13H20N2OS2/c1-10-8-17-13(14-10)18-9-12(16)15(2)11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=38.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.448 g/mol  logS: -3.72876  SlogP: 3.33472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470378  Sterimol/B1: 2.99066  Sterimol/B2: 3.62325  Sterimol/B3: 3.62541
  Sterimol/B4: 4.21994  Sterimol/L: 17.6618 
 
 Surface and Volume Properties
  Accessible surface: 529.072  Positive charged surface: 338.924  Negative charged surface: 190.148  Volume: 274
  Hydrophobic surface: 436.981  Hydrophilic surface: 92.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.