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IFLAB-ZINC05255151

 MMsINC code: MMs02085240
Type: Neutral
Formula: C15H20N2O5S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C(OC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C15H20N2O5S/c1-8(2)12(18)16-13-11(14(19)21-3)9-5-6-17(15(20)22-4)7-10(9)23-13/h8H,5-7H2,1-4H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.4 g/mol  logS: -2.79836  SlogP: 2.52007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725109  Sterimol/B1: 2.692  Sterimol/B2: 4.14929  Sterimol/B3: 4.90855
  Sterimol/B4: 6.88169  Sterimol/L: 16.3666 
 
 Surface and Volume Properties
  Accessible surface: 584.455  Positive charged surface: 429.212  Negative charged surface: 155.243  Volume: 306
  Hydrophobic surface: 443.27  Hydrophilic surface: 141.185
 
 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.