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CHEMDIV-ZINC00643915

 MMsINC code: MMs00856325
Type: Neutral
Formula: C22H30N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N(CC)CC)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O2S2/c1-6-24(7-2)21(26)18-15-11-10-14(22(3,4)5)13-17(15)28-20(18)23-19(25)16-9-8-12-27-16/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,23,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=91.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.626 g/mol  logS: -6.9708  SlogP: 5.69484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761817  Sterimol/B1: 2.44371  Sterimol/B2: 3.39423  Sterimol/B3: 4.97221
  Sterimol/B4: 10.5471  Sterimol/L: 18.1328 
 
 Surface and Volume Properties
  Accessible surface: 667.566  Positive charged surface: 397.102  Negative charged surface: 270.464  Volume: 406
  Hydrophobic surface: 532.127  Hydrophilic surface: 135.439
 
 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.