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CHEMBLOCK-ZINC00708177

 MMsINC code: MMs00506989
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCC2)c1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C22H26N2O2S/c1-14-5-8-16(9-6-14)20(25)23-21-19(22(26)24-11-3-4-12-24)17-10-7-15(2)13-18(17)27-21/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.99035  SlogP: 4.66956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521229  Sterimol/B1: 3.96625  Sterimol/B2: 4.07713  Sterimol/B3: 4.18194
  Sterimol/B4: 7.67475  Sterimol/L: 18.3069 
 
 Surface and Volume Properties
  Accessible surface: 653.576  Positive charged surface: 431.161  Negative charged surface: 222.415  Volume: 375.75
  Hydrophobic surface: 575.695  Hydrophilic surface: 77.881
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.