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


OTAVA-ZINC04749926

 MMsINC code: MMs02586169
Type: Neutral
Formula: C14H17ClN2O5S
SMILES:   Clc1ccc(OCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1
InChI:   InChI=1/C14H17ClN2O5S/c15-11-1-3-12(4-2-11)22-8-14(19)17-16-13(18)7-10-5-6-23(20,21)9-10/h1-4,10H,5-9H2,(H,16,18)(H,17,19)/t10-/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)=76.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.818 g/mol  logS: -3.04664  SlogP: 0.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185368  Sterimol/B1: 2.54779  Sterimol/B2: 3.25373  Sterimol/B3: 3.56629
  Sterimol/B4: 5.67816  Sterimol/L: 20.7151 
 
 Surface and Volume Properties
  Accessible surface: 598.362  Positive charged surface: 307.663  Negative charged surface: 290.699  Volume: 298.125
  Hydrophobic surface: 412.666  Hydrophilic surface: 185.696
 
 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.