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PUBCHEM-ZINC06425371

 MMsINC code: MMs03724896
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S1CC(OC)N2C1=NC(Cc1c3c(ccc1)cccc3)=C(CC)C2=O
InChI:   InChI=1/C20H20N2O2S/c1-3-15-17(21-20-22(19(15)23)18(24-2)12-25-20)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10,18H,3,11-12H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.31888  SlogP: 3.96387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119043  Sterimol/B1: 2.54831  Sterimol/B2: 2.90048  Sterimol/B3: 4.63947
  Sterimol/B4: 8.75089  Sterimol/L: 14.4394 
 
 Surface and Volume Properties
  Accessible surface: 567.664  Positive charged surface: 346.216  Negative charged surface: 212.158  Volume: 334.5
  Hydrophobic surface: 455.223  Hydrophilic surface: 112.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.