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ASINEX-ZINC00837130

 MMsINC code: MMs00187043
Type: Neutral
Formula: C18H15Cl2NO4S
SMILES:   ClC1=C(Cl)C(=O)c2c(cccc2)C1(OC)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H15Cl2NO4S/c1-11-7-9-12(10-8-11)26(23,24)21-18(25-2)14-6-4-3-5-13(14)16(22)15(19)17(18)20/h3-10,21H,1-2H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.293 g/mol  logS: -6.28451  SlogP: 4.18752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168966  Sterimol/B1: 2.97288  Sterimol/B2: 4.21569  Sterimol/B3: 6.18499
  Sterimol/B4: 7.02517  Sterimol/L: 14.7881 
 
 Surface and Volume Properties
  Accessible surface: 556.174  Positive charged surface: 266.856  Negative charged surface: 289.318  Volume: 335.375
  Hydrophobic surface: 449.414  Hydrophilic surface: 106.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.