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COMGENEX-ZINC04804862

 MMsINC code: MMs01163101
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S(Cc1ccccc1OC)C1=NC(=CC(=O)N1C)CCC
InChI:   InChI=1/C16H20N2O2S/c1-4-7-13-10-15(19)18(2)16(17-13)21-11-12-8-5-6-9-14(12)20-3/h5-6,8-10H,4,7,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -4.44988  SlogP: 3.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153111  Sterimol/B1: 2.17915  Sterimol/B2: 4.30742  Sterimol/B3: 5.00427
  Sterimol/B4: 9.36212  Sterimol/L: 14.6961 
 
 Surface and Volume Properties
  Accessible surface: 576.847  Positive charged surface: 408.449  Negative charged surface: 168.398  Volume: 299.25
  Hydrophobic surface: 471.43  Hydrophilic surface: 105.417
 
 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.