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ASINEX-ZINC00052959

 MMsINC code: MMs00065688
Type: Neutral
Formula: C12H10Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1Cc1sc(nc1)NC(=O)C
InChI:   InChI=1/C12H10Cl2N2OS/c1-7(17)16-12-15-6-10(18-12)5-8-4-9(13)2-3-11(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.197 g/mol  logS: -4.49013  SlogP: 3.99907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106363  Sterimol/B1: 3.13629  Sterimol/B2: 4.55307  Sterimol/B3: 4.70889
  Sterimol/B4: 5.21281  Sterimol/L: 14.4618 
 
 Surface and Volume Properties
  Accessible surface: 482.805  Positive charged surface: 223.505  Negative charged surface: 259.299  Volume: 249.75
  Hydrophobic surface: 407.859  Hydrophilic surface: 74.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.