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PUBCHEM-ZINC00983492

MMsINC code: MMs02749173

Type: Neutral
Formula: C20H17Cl2N3O3S
SMILES:   Clc1c(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccncc2)cccc1Cl
InChI:   InChI=1/C20H17Cl2N3O3S/c21-17-7-4-8-18(20(17)22)25(29(27,28)16-5-2-1-3-6-16)14-19(26)24-13-15-9-11-23-12-10-15/h1-12H,13-14H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.346 g/mol  logS: -5.27321  SlogP: 4.1665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739673  Sterimol/B1: 2.96635  Sterimol/B2: 3.63595  Sterimol/B3: 4.92223
  Sterimol/B4: 9.63317  Sterimol/L: 16.8922 
 
 Surface and Volume Properties
  Accessible surface: 659.481  Positive charged surface: 353.849  Negative charged surface: 305.632  Volume: 381.25
  Hydrophobic surface: 555.262  Hydrophilic surface: 104.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.