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COMGENEX-ZINC04762586

 MMsINC code: MMs01158691
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1c2n(Cc3cc(ccc3)C)c(cc2cc1)C(=O)N1CCOCC1
InChI:   InChI=1/C19H20N2O2S/c1-14-3-2-4-15(11-14)13-21-17(12-16-5-10-24-19(16)21)18(22)20-6-8-23-9-7-20/h2-5,10-12H,6-9,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -4.7134  SlogP: 3.79832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890862  Sterimol/B1: 2.19797  Sterimol/B2: 2.35657  Sterimol/B3: 4.81377
  Sterimol/B4: 10.7412  Sterimol/L: 14.0378 
 
 Surface and Volume Properties
  Accessible surface: 581.488  Positive charged surface: 366.434  Negative charged surface: 208.264  Volume: 325.875
  Hydrophobic surface: 541.037  Hydrophilic surface: 40.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.