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


PUBCHEM-ZINC06257766

 MMsINC code: MMs03643425
Type: Neutral
Formula: C12H14ClNO2S
SMILES:   Clc1ccc(cc1)C1SC(C)(C)C(N1)C(O)=O
InChI:   InChI=1/C12H14ClNO2S/c1-12(2)9(11(15)16)14-10(17-12)7-3-5-8(13)6-4-7/h3-6,9-10,14H,1-2H3,(H,15,16)/t9-,10-/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)=64.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.768 g/mol  logS: -3.53138  SlogP: 3.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997024  Sterimol/B1: 2.35153  Sterimol/B2: 4.0865  Sterimol/B3: 4.16286
  Sterimol/B4: 4.71267  Sterimol/L: 13.743 
 
 Surface and Volume Properties
  Accessible surface: 459.489  Positive charged surface: 230.859  Negative charged surface: 228.63  Volume: 239
  Hydrophobic surface: 301.834  Hydrophilic surface: 157.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03643426
PUBCHEM-ZINC06257766