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COMGENEX-ZINC04572551

 MMsINC code: MMs01147775
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(Cc1ccccc1OC)C1=NC(=CC(=O)N1C)CC
InChI:   InChI=1/C15H18N2O2S/c1-4-12-9-14(18)17(2)15(16-12)20-10-11-7-5-6-8-13(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)=27.4445 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: 0.167651  Sterimol/B1: 2.45769  Sterimol/B2: 4.40566  Sterimol/B3: 4.70245
  Sterimol/B4: 8.16912  Sterimol/L: 14.3709 
 
 Surface and Volume Properties
  Accessible surface: 549.246  Positive charged surface: 382.382  Negative charged surface: 166.864  Volume: 282
  Hydrophobic surface: 442.198  Hydrophilic surface: 107.048
 
 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.