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COMGENEX-ZINC04158232

MMsINC code: MMs01129922

Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(CCCC(OCC)=O)c1ncc(n1CC1OCCC1)CO
InChI:   InChI=1/C15H24N2O4S/c1-2-20-14(19)6-4-8-22-15-16-9-12(11-18)17(15)10-13-5-3-7-21-13/h9,13,18H,2-8,10-11H2,1H3/t13-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -2.94428  SlogP: 2.5226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296413  Sterimol/B1: 3.28447  Sterimol/B2: 3.44305  Sterimol/B3: 5.57399
  Sterimol/B4: 5.857  Sterimol/L: 18.201 
 
 Surface and Volume Properties
  Accessible surface: 617.045  Positive charged surface: 487.478  Negative charged surface: 129.567  Volume: 316.375
  Hydrophobic surface: 456.344  Hydrophilic surface: 160.701
 
 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.