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ASINEX-ZINC00637001

 MMsINC code: MMs00144243
Type: Neutral
Formula: C17H13Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(C)c(cc1)C)cccc2Cl
InChI:   InChI=1/C17H13Cl2NOS/c1-9-6-7-11(8-10(9)2)20-17(21)16-15(19)14-12(18)4-3-5-13(14)22-16/h3-8H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.269 g/mol  logS: -7.42464  SlogP: 6.07724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168065  Sterimol/B1: 2.87789  Sterimol/B2: 3.01659  Sterimol/B3: 4.05726
  Sterimol/B4: 5.15058  Sterimol/L: 17.1137 
 
 Surface and Volume Properties
  Accessible surface: 556.212  Positive charged surface: 247.565  Negative charged surface: 303.812  Volume: 300.25
  Hydrophobic surface: 522.736  Hydrophilic surface: 33.476
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.