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ENAMINE-ZINC06535003

 MMsINC code: MMs01667848
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2N=CN(CC(=O)NC3(CCCCC3)C#N)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C22H22N4O2S/c1-15-18-20(29-19(15)16-8-4-2-5-9-16)24-14-26(21(18)28)12-17(27)25-22(13-23)10-6-3-7-11-22/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=77.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.52348  SlogP: 4.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402558  Sterimol/B1: 2.33832  Sterimol/B2: 4.11518  Sterimol/B3: 5.87508
  Sterimol/B4: 5.89593  Sterimol/L: 19.7225 
 
 Surface and Volume Properties
  Accessible surface: 661.972  Positive charged surface: 390.285  Negative charged surface: 271.687  Volume: 379.75
  Hydrophobic surface: 520.8  Hydrophilic surface: 141.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.