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PUBCHEM-ZINC00996030

 MMsINC code: MMs02752350
Type: Neutral
Formula: C22H20N2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C22H20N2OS/c1-2-14-10-11-17-19(13-23)22(26-20(17)12-14)24-21(25)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,14H,2,10-12H2,1H3,(H,24,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=99.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.481 g/mol  logS: -7.66794  SlogP: 5.54012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146991  Sterimol/B1: 2.52931  Sterimol/B2: 3.08966  Sterimol/B3: 3.94883
  Sterimol/B4: 8.51915  Sterimol/L: 18.0434 
 
 Surface and Volume Properties
  Accessible surface: 612.849  Positive charged surface: 354.033  Negative charged surface: 247.876  Volume: 351.625
  Hydrophobic surface: 503.267  Hydrophilic surface: 109.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.