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COMGENEX-ZINC06773409

 MMsINC code: MMs01205317
Type: Neutral
Formula: C19H28N2O3S
SMILES:   s1cccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C19H28N2O3S/c1-13(2)11-20-17(22)15-12-24-19(8-6-14(3)7-9-19)21(15)18(23)16-5-4-10-25-16/h4-5,10,13-15H,6-9,11-12H2,1-3H3,(H,20,22)/t14-,15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.46881  SlogP: 3.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105169  Sterimol/B1: 2.72614  Sterimol/B2: 3.27648  Sterimol/B3: 4.63657
  Sterimol/B4: 10.0263  Sterimol/L: 16.0641 
 
 Surface and Volume Properties
  Accessible surface: 612.553  Positive charged surface: 414.435  Negative charged surface: 198.118  Volume: 355.25
  Hydrophobic surface: 506.594  Hydrophilic surface: 105.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.