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COMGENEX-ZINC06773395

 MMsINC code: MMs01205303
Type: Neutral
Formula: C17H24N2O4S
SMILES:   s1cccc1C(=O)N1C(COC12CCCCC2)C(=O)NCCOC
InChI:   InChI=1/C17H24N2O4S/c1-22-10-9-18-15(20)13-12-23-17(7-3-2-4-8-17)19(13)16(21)14-6-5-11-24-14/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=263.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.455 g/mol  logS: -3.36548  SlogP: 2.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093517  Sterimol/B1: 2.94734  Sterimol/B2: 3.65591  Sterimol/B3: 4.64347
  Sterimol/B4: 7.40625  Sterimol/L: 15.6025 
 
 Surface and Volume Properties
  Accessible surface: 565.115  Positive charged surface: 427.669  Negative charged surface: 137.446  Volume: 319.625
  Hydrophobic surface: 526.406  Hydrophilic surface: 38.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.