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


CHEMBLOCK-ZINC04693904

 MMsINC code: MMs00569955
Type: Neutral
Formula: C18H22N2O6S
SMILES:   S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1cccc(OC)c1O)C(O)=O)C
InChI:   InChI=1/C18H22N2O6S/c1-20-15(22)11-12(16(20)23)18(17(24)25,7-8-27-3)19-13(11)9-5-4-6-10(26-2)14(9)21/h4-6,11-13,19,21H,7-8H2,1-3H3,(H,24,25)/t11-,12+,13+,18-/m1/s1

Download   format file 
Drug Similarity  |  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)=106.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.448 g/mol  logS: -2.26783  SlogP: 0.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118445  Sterimol/B1: 2.16884  Sterimol/B2: 2.60738  Sterimol/B3: 5.74192
  Sterimol/B4: 10.8355  Sterimol/L: 15.6543 
 
 Surface and Volume Properties
  Accessible surface: 618.701  Positive charged surface: 406.633  Negative charged surface: 212.067  Volume: 349.75
  Hydrophobic surface: 396.537  Hydrophilic surface: 222.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00569956
CHEMBLOCK-ZINC04693904