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CHEMBLOCK-ZINC01024972

 MMsINC code: MMs00510594
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c2c(CCCCC2)c(C(=O)N2CCCC2)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C22H26N2O2S/c1-15-8-7-9-16(14-15)20(25)23-21-19(22(26)24-12-5-6-13-24)17-10-3-2-4-11-18(17)27-21/h7-9,14H,2-6,10-13H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=97.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.99035  SlogP: 4.81366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613353  Sterimol/B1: 3.36795  Sterimol/B2: 3.4932  Sterimol/B3: 4.61682
  Sterimol/B4: 9.05628  Sterimol/L: 17.225 
 
 Surface and Volume Properties
  Accessible surface: 644.347  Positive charged surface: 428.083  Negative charged surface: 216.264  Volume: 371.75
  Hydrophobic surface: 588.264  Hydrophilic surface: 56.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.