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ENAMINE-ZINC02653228

 MMsINC code: MMs01276853
Type: Neutral
Formula: C20H28N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)[nH]n1
InChI:   InChI=1/C20H28N4OS2/c25-18(14-27-20-21-19(22-23-20)17-12-7-13-26-17)24(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h7,12-13,15-16H,1-6,8-11,14H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.603 g/mol  logS: -6.92359  SlogP: 5.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696663  Sterimol/B1: 3.47014  Sterimol/B2: 4.08449  Sterimol/B3: 5.10005
  Sterimol/B4: 5.93987  Sterimol/L: 18.7536 
 
 Surface and Volume Properties
  Accessible surface: 640.037  Positive charged surface: 421.732  Negative charged surface: 218.305  Volume: 382
  Hydrophobic surface: 509.411  Hydrophilic surface: 130.626
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.