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ENAMINE-ZINC03413712

 MMsINC code: MMs01427563
Type: Neutral
Formula: C13H20N2OS2
SMILES:   s1cc(nc1SCC(=O)NC1CCCCC1C)C
InChI:   InChI=1/C13H20N2OS2/c1-9-5-3-4-6-11(9)15-12(16)8-18-13-14-10(2)7-17-13/h7,9,11H,3-6,8H2,1-2H3,(H,15,16)/t9-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.448 g/mol  logS: -4.03652  SlogP: 3.23852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350445  Sterimol/B1: 2.82722  Sterimol/B2: 3.59377  Sterimol/B3: 3.82089
  Sterimol/B4: 4.96907  Sterimol/L: 17.578 
 
 Surface and Volume Properties
  Accessible surface: 537.114  Positive charged surface: 335.461  Negative charged surface: 201.653  Volume: 275
  Hydrophobic surface: 417.223  Hydrophilic surface: 119.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.