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COMGENEX-ZINC04573493

 MMsINC code: MMs01148241
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(Cc1ccc(OC)cc1)C1=NC(C)=C(C)C(=O)N1C
InChI:   InChI=1/C15H18N2O2S/c1-10-11(2)16-15(17(3)14(10)18)20-9-12-5-7-13(19-4)8-6-12/h5-8H,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.74984  SlogP: 3.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051924  Sterimol/B1: 3.09135  Sterimol/B2: 4.02366  Sterimol/B3: 4.29758
  Sterimol/B4: 5.60576  Sterimol/L: 17.4214 
 
 Surface and Volume Properties
  Accessible surface: 541.378  Positive charged surface: 381.271  Negative charged surface: 160.107  Volume: 281.625
  Hydrophobic surface: 458.707  Hydrophilic surface: 82.671
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.