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


IBS-ZINC06670440

 MMsINC code: MMs01965830
Type: Neutral
Formula: C18H24N2O6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H24N2O6S/c1-18(2)7-11-12(9-26-18)27-16(13(11)17(23)24-3)20-15(22)14(21)19-8-10-5-4-6-25-10/h10H,4-9H2,1-3H3,(H,19,21)(H,20,22)/t10-/m1/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)=111.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.464 g/mol  logS: -3.90871  SlogP: 1.88607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272606  Sterimol/B1: 1.969  Sterimol/B2: 3.86006  Sterimol/B3: 4.85356
  Sterimol/B4: 7.49028  Sterimol/L: 20.1083 
 
 Surface and Volume Properties
  Accessible surface: 667.418  Positive charged surface: 475.191  Negative charged surface: 192.227  Volume: 358.375
  Hydrophobic surface: 476.934  Hydrophilic surface: 190.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.