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MAYBRIDGE-ZINC01031691

 MMsINC code: MMs02149637
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1ccc(cc1)-c1noc(C)c1-c1n(S(=O)(=O)c2ccc(cc2)C)ncc1
InChI:   InChI=1/C20H16ClN3O3S/c1-13-3-9-17(10-4-13)28(25,26)24-18(11-12-22-24)19-14(2)27-23-20(19)15-5-7-16(21)8-6-15/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -6.72019  SlogP: 4.71234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287413  Sterimol/B1: 3.64989  Sterimol/B2: 4.56172  Sterimol/B3: 5.85955
  Sterimol/B4: 6.99218  Sterimol/L: 13.8422 
 
 Surface and Volume Properties
  Accessible surface: 578.505  Positive charged surface: 276.106  Negative charged surface: 302.399  Volume: 359.375
  Hydrophobic surface: 494.396  Hydrophilic surface: 84.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.