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COMGENEX-ZINC06753608

 MMsINC code: MMs01199716
Type: Neutral
Formula: C19H28N2O3S
SMILES:   s1cccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C19H28N2O3S/c1-4-14(3)20-17(22)15-12-24-19(9-7-13(2)8-10-19)21(15)18(23)16-6-5-11-25-16/h5-6,11,13-15H,4,7-10,12H2,1-3H3,(H,20,22)/t13-,14-,15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.59425  SlogP: 3.4102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115037  Sterimol/B1: 2.36674  Sterimol/B2: 3.96133  Sterimol/B3: 3.98875
  Sterimol/B4: 11.3148  Sterimol/L: 14.6457 
 
 Surface and Volume Properties
  Accessible surface: 596.927  Positive charged surface: 404.232  Negative charged surface: 192.695  Volume: 355.5
  Hydrophobic surface: 491.613  Hydrophilic surface: 105.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.