logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05663035

 MMsINC code: MMs02483993
Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H20N2O5S/c1-10-2-4-12(5-3-10)25-9-11-7-19(17(23)18-16(11)22)15-6-13(21)14(8-20)24-15/h2-5,7,13-15,20-21H,6,8-9H2,1H3,(H,18,22,23)/t13-,14-,15-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=40.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.57521  SlogP: 0.99102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516446  Sterimol/B1: 3.2164  Sterimol/B2: 4.31417  Sterimol/B3: 4.45033
  Sterimol/B4: 7.24752  Sterimol/L: 17.3707 
 
 Surface and Volume Properties
  Accessible surface: 617.846  Positive charged surface: 388.783  Negative charged surface: 229.063  Volume: 323.5
  Hydrophobic surface: 378.014  Hydrophilic surface: 239.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.