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CHEMBLOCK-ZINC04547862

 MMsINC code: MMs00556219
Type: Neutral
Formula: C12H11ClN2O2S
SMILES:   Clc1ccc(cc1)CC=1SC(=N)N(C=1)CC(O)=O
InChI:   InChI=1/C12H11ClN2O2S/c13-9-3-1-8(2-4-9)5-10-6-15(7-11(16)17)12(14)18-10/h1-4,6,14H,5,7H2,(H,16,17)/b14-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.751 g/mol  logS: -3.35647  SlogP: 2.79204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105326  Sterimol/B1: 3.40689  Sterimol/B2: 3.62561  Sterimol/B3: 4.49597
  Sterimol/B4: 4.92582  Sterimol/L: 15.2269 
 
 Surface and Volume Properties
  Accessible surface: 483.662  Positive charged surface: 241.992  Negative charged surface: 241.669  Volume: 244
  Hydrophobic surface: 289.595  Hydrophilic surface: 194.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00556220
CHEMBLOCK-ZINC04547862