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


CHEMBRIDGE-ZINC00359200

 MMsINC code: MMs00609654
Type: Neutral
Formula: C16H16ClNO3S
SMILES:   Clc1c2c(sc1C(=O)N1CCCC1C(OCC)=O)cccc2
InChI:   InChI=1/C16H16ClNO3S/c1-2-21-16(20)11-7-5-9-18(11)15(19)14-13(17)10-6-3-4-8-12(10)22-14/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/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)=86.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.827 g/mol  logS: -5.10042  SlogP: 3.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371074  Sterimol/B1: 3.00135  Sterimol/B2: 3.03559  Sterimol/B3: 3.48725
  Sterimol/B4: 7.22627  Sterimol/L: 16.984 
 
 Surface and Volume Properties
  Accessible surface: 557.701  Positive charged surface: 319.711  Negative charged surface: 232.503  Volume: 295.625
  Hydrophobic surface: 489.279  Hydrophilic surface: 68.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.