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PUBCHEM-ZINC06452279

 MMsINC code: MMs03741094
Type: Neutral
Formula: C11H16N2OS2
SMILES:   s1cc(nc1SCCC(=O)N1CCCC1)C
InChI:   InChI=1/C11H16N2OS2/c1-9-8-16-11(12-9)15-7-4-10(14)13-5-2-3-6-13/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.394 g/mol  logS: -2.69192  SlogP: 2.55612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188378  Sterimol/B1: 2.72802  Sterimol/B2: 2.97823  Sterimol/B3: 3.01114
  Sterimol/B4: 4.05662  Sterimol/L: 16.8262 
 
 Surface and Volume Properties
  Accessible surface: 495.037  Positive charged surface: 313.393  Negative charged surface: 181.644  Volume: 240.375
  Hydrophobic surface: 398.507  Hydrophilic surface: 96.53
 
 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.