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ENAMINE-ZINC06787349

 MMsINC code: MMs01697240
Type: Neutral
Formula: C16H20N2OS2
SMILES:   s1c2CCCCc2c2c1ncnc2SCC1OCCCC1
InChI:   InChI=1/C16H20N2OS2/c1-2-7-13-12(6-1)14-15(17-10-18-16(14)21-13)20-9-11-5-3-4-8-19-11/h10-11H,1-9H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -5.87093  SlogP: 4.23124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367856  Sterimol/B1: 2.46824  Sterimol/B2: 2.77748  Sterimol/B3: 3.34329
  Sterimol/B4: 8.58997  Sterimol/L: 15.5817 
 
 Surface and Volume Properties
  Accessible surface: 549.649  Positive charged surface: 410.281  Negative charged surface: 133.833  Volume: 298.375
  Hydrophobic surface: 461.149  Hydrophilic surface: 88.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.