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ASINEX-ZINC00115844

 MMsINC code: MMs00077320
Type: Neutral
Formula: C10H8Cl2N2S
SMILES:   Clc1c(cccc1Cl)Cc1sc(nc1)N
InChI:   InChI=1/C10H8Cl2N2S/c11-8-3-1-2-6(9(8)12)4-7-5-14-10(13)15-7/h1-3,5H,4H2,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.16 g/mol  logS: -4.00156  SlogP: 3.62287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162143  Sterimol/B1: 2.45426  Sterimol/B2: 3.37197  Sterimol/B3: 4.14215
  Sterimol/B4: 6.08331  Sterimol/L: 12.1021 
 
 Surface and Volume Properties
  Accessible surface: 421.204  Positive charged surface: 198.918  Negative charged surface: 222.286  Volume: 212.75
  Hydrophobic surface: 322.563  Hydrophilic surface: 98.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.