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KEYORGANICS-ZINC01388958

 MMsINC code: MMs02098320
Type: Neutral
Formula: C20H20N2OS
SMILES:   S(Cc1ccc(cc1)C)c1nc(nc(c1)COC)-c1ccccc1
InChI:   InChI=1/C20H20N2OS/c1-15-8-10-16(11-9-15)14-24-19-12-18(13-23-2)21-20(22-19)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -6.817  SlogP: 5.42352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376183  Sterimol/B1: 3.61801  Sterimol/B2: 3.61804  Sterimol/B3: 6.58537
  Sterimol/B4: 8.08287  Sterimol/L: 16.3129 
 
 Surface and Volume Properties
  Accessible surface: 644.218  Positive charged surface: 402.513  Negative charged surface: 235.89  Volume: 339.875
  Hydrophobic surface: 577.088  Hydrophilic surface: 67.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.