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CHEMBLOCK-ZINC01074492

 MMsINC code: MMs00513989
Type: Neutral
Formula: C18H18Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)NCCc1c2c([nH]c1C)c(ccc2)C
InChI:   InChI=1/C18H18Cl2N2O2S/c1-11-4-3-5-15-14(12(2)22-18(11)15)8-9-21-25(23,24)17-10-13(19)6-7-16(17)20/h3-7,10,21-22H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.326 g/mol  logS: -5.28457  SlogP: 4.61251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124268  Sterimol/B1: 2.86044  Sterimol/B2: 3.21721  Sterimol/B3: 5.54332
  Sterimol/B4: 5.93039  Sterimol/L: 17.3423 
 
 Surface and Volume Properties
  Accessible surface: 606.755  Positive charged surface: 279.683  Negative charged surface: 323.892  Volume: 341.75
  Hydrophobic surface: 503.738  Hydrophilic surface: 103.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.