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ASINEX-ZINC00796899

 MMsINC code: MMs00168089
Type: Neutral
Formula: C19H20Cl2N2O3S
SMILES:   Clc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1C
InChI:   InChI=1/C19H20Cl2N2O3S/c1-13-4-7-16(11-18(13)21)22-19(24)14-3-2-10-23(12-14)27(25,26)17-8-5-15(20)6-9-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.352 g/mol  logS: -5.23278  SlogP: 4.34122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960526  Sterimol/B1: 4.46087  Sterimol/B2: 4.72802  Sterimol/B3: 5.0717
  Sterimol/B4: 5.86596  Sterimol/L: 17.1021 
 
 Surface and Volume Properties
  Accessible surface: 645.88  Positive charged surface: 310.332  Negative charged surface: 335.548  Volume: 365.5
  Hydrophobic surface: 555.574  Hydrophilic surface: 90.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.