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CHEMBRIDGE-ZINC02748814

 MMsINC code: MMs00715069
Type: Neutral
Formula: C16H24N2O5S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(OCC)=O)c1NC(OCC)=O
InChI:   InChI=1/C16H24N2O5S/c1-6-18(7-2)14(19)12-10(5)11(15(20)22-8-3)13(24-12)17-16(21)23-9-4/h6-9H2,1-5H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.443 g/mol  logS: -3.6729  SlogP: 3.28362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629299  Sterimol/B1: 2.88669  Sterimol/B2: 4.33039  Sterimol/B3: 6.64164
  Sterimol/B4: 7.0164  Sterimol/L: 15.4579 
 
 Surface and Volume Properties
  Accessible surface: 635.571  Positive charged surface: 446.193  Negative charged surface: 189.378  Volume: 333.75
  Hydrophobic surface: 446.368  Hydrophilic surface: 189.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.