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ENAMINE-ZINC06944084

 MMsINC code: MMs01715663
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N(CC2CC2)CCC)[nH]n1
InChI:   InChI=1/C15H20N4OS2/c1-2-7-19(9-11-5-6-11)13(20)10-22-15-16-14(17-18-15)12-4-3-8-21-12/h3-4,8,11H,2,5-7,9-10H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -5.139  SlogP: 3.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551208  Sterimol/B1: 2.42874  Sterimol/B2: 4.65362  Sterimol/B3: 4.71791
  Sterimol/B4: 6.40697  Sterimol/L: 17.5373 
 
 Surface and Volume Properties
  Accessible surface: 595.313  Positive charged surface: 356.999  Negative charged surface: 238.314  Volume: 319.75
  Hydrophobic surface: 391.474  Hydrophilic surface: 203.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.