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PUBCHEM-ZINC05926466

 MMsINC code: MMs03446888
Type: Neutral
Formula: C21H30N2O2S
SMILES:   S=C1N(CC)C(=O)/C(/N1C)=C/c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C21H30N2O2S/c1-9-23-18(25)16(22(8)19(23)26)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h10-12,24H,9H2,1-8H3/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -7.11719  SlogP: 4.4069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117811  Sterimol/B1: 3.38719  Sterimol/B2: 4.13102  Sterimol/B3: 4.69813
  Sterimol/B4: 7.45745  Sterimol/L: 15.7216 
 
 Surface and Volume Properties
  Accessible surface: 621.578  Positive charged surface: 412.161  Negative charged surface: 209.417  Volume: 381.625
  Hydrophobic surface: 413.45  Hydrophilic surface: 208.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.