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CHEMBRIDGE-ZINC01172444

 MMsINC code: MMs00679551
Type: Neutral
Formula: C22H28N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCC2)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C22H28N2O2S2/c1-22(2,3)14-8-9-15-17(13-14)28-20(23-19(25)16-7-6-12-27-16)18(15)21(26)24-10-4-5-11-24/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,23,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=93.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -6.86876  SlogP: 5.44884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664854  Sterimol/B1: 2.37898  Sterimol/B2: 5.30474  Sterimol/B3: 5.73651
  Sterimol/B4: 7.52256  Sterimol/L: 18.1246 
 
 Surface and Volume Properties
  Accessible surface: 671.989  Positive charged surface: 404.348  Negative charged surface: 267.641  Volume: 398.5
  Hydrophobic surface: 561.862  Hydrophilic surface: 110.127
 
 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.