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PUBCHEM-ZINC01128080

 MMsINC code: MMs02775791
Type: Neutral
Formula: C20H17Cl2N3O3S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(Cl)cc2)CC(=O)NCc2ccncc2)ccc1
InChI:   InChI=1/C20H17Cl2N3O3S/c21-16-4-6-19(7-5-16)29(27,28)25(18-3-1-2-17(22)12-18)14-20(26)24-13-15-8-10-23-11-9-15/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)=76.3965 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: 0.0949233  Sterimol/B1: 2.78531  Sterimol/B2: 3.28048  Sterimol/B3: 5.97318
  Sterimol/B4: 10.2142  Sterimol/L: 16.9198 
 
 Surface and Volume Properties
  Accessible surface: 691.034  Positive charged surface: 345.337  Negative charged surface: 345.696  Volume: 383.875
  Hydrophobic surface: 585.422  Hydrophilic surface: 105.612
 
 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.