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ENAMINE-ZINC04601336

 MMsINC code: MMs01550336
Type: Neutral
Formula: C15H21N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCCCC2)n1N
InChI:   InChI=1/C15H21N5OS2/c16-20-14(12-8-5-9-22-12)18-19-15(20)23-10-13(21)17-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10,16H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.499 g/mol  logS: -6.05359  SlogP: 2.6515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246742  Sterimol/B1: 2.89179  Sterimol/B2: 3.03077  Sterimol/B3: 3.78487
  Sterimol/B4: 4.78657  Sterimol/L: 20.547 
 
 Surface and Volume Properties
  Accessible surface: 602.478  Positive charged surface: 372.243  Negative charged surface: 230.234  Volume: 320.75
  Hydrophobic surface: 438.574  Hydrophilic surface: 163.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.