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PUBCHEM-ZINC05898225

 MMsINC code: MMs03434696
Type: Neutral
Formula: C21H30N2O2S
SMILES:   S=C1N\C(=C/c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)\C(=O)N1CCC
InChI:   InChI=1/C21H30N2O2S/c1-8-9-23-18(25)16(22-19(23)26)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h10-12,24H,8-9H2,1-7H3,(H,22,26)/b16-12+

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Potential Energy
Epot(MMFF94)=112.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -7.18801  SlogP: 4.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965474  Sterimol/B1: 3.09811  Sterimol/B2: 4.68793  Sterimol/B3: 4.85075
  Sterimol/B4: 6.73528  Sterimol/L: 16.1695 
 
 Surface and Volume Properties
  Accessible surface: 632.518  Positive charged surface: 404.927  Negative charged surface: 227.591  Volume: 381.125
  Hydrophobic surface: 390.085  Hydrophilic surface: 242.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.