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CHEMBRIDGE-ZINC04320846

 MMsINC code: MMs00768322
Type: Neutral
Formula: C20H28N2O2S
SMILES:   S=C1N\C(=C\c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)\C(=O)N1CC
InChI:   InChI=1/C20H28N2O2S/c1-8-22-17(24)15(21-18(22)25)11-12-9-13(19(2,3)4)16(23)14(10-12)20(5,6)7/h9-11,23H,8H2,1-7H3,(H,21,25)/b15-11-

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Potential Energy
Epot(MMFF94)=115.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -6.98624  SlogP: 4.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755015  Sterimol/B1: 3.03489  Sterimol/B2: 4.78595  Sterimol/B3: 4.81215
  Sterimol/B4: 6.08762  Sterimol/L: 16.3042 
 
 Surface and Volume Properties
  Accessible surface: 609.869  Positive charged surface: 376.357  Negative charged surface: 233.512  Volume: 363.625
  Hydrophobic surface: 375.195  Hydrophilic surface: 234.674
 
 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.