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ENAMINE-ZINC03374551

 MMsINC code: MMs01403554
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2c(nc1CCCC(=O)N(CC(=O)Nc1cc(ccc1C)C)C)cccc2
InChI:   InChI=1/C22H25N3O2S/c1-15-11-12-16(2)18(13-15)23-20(26)14-25(3)22(27)10-6-9-21-24-17-7-4-5-8-19(17)28-21/h4-5,7-8,11-13H,6,9-10,14H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=90.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.71793  SlogP: 4.33291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467723  Sterimol/B1: 2.4414  Sterimol/B2: 2.5654  Sterimol/B3: 5.13111
  Sterimol/B4: 9.59309  Sterimol/L: 20.3125 
 
 Surface and Volume Properties
  Accessible surface: 721.84  Positive charged surface: 464.63  Negative charged surface: 257.21  Volume: 388.125
  Hydrophobic surface: 643.045  Hydrophilic surface: 78.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.