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COMGENEX-ZINC04421494

 MMsINC code: MMs01138338
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(=CC(=O)N1C)CC
InChI:   InChI=1/C15H18N2O2S/c1-4-12-9-14(18)17(2)15(16-12)20-10-11-6-5-7-13(8-11)19-3/h5-9H,4,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.93466  SlogP: 3.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848979  Sterimol/B1: 2.51047  Sterimol/B2: 3.14789  Sterimol/B3: 4.99397
  Sterimol/B4: 8.28354  Sterimol/L: 15.3625 
 
 Surface and Volume Properties
  Accessible surface: 549.273  Positive charged surface: 379.35  Negative charged surface: 169.922  Volume: 282.5
  Hydrophobic surface: 434.469  Hydrophilic surface: 114.804
 
 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.