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CHEMDIV-ZINC02908013

MMsINC code: MMs00888905

Type: Neutral
Formula: C18H20Cl2N2O2S
SMILES:   Clc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C18H20Cl2N2O2S/c19-13-5-9-15(10-6-13)21-17-3-1-2-4-18(17)22-25(23,24)16-11-7-14(20)8-12-16/h5-12,17-18,21-22H,1-4H2/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.342 g/mol  logS: -5.23816  SlogP: 4.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17907  Sterimol/B1: 3.25469  Sterimol/B2: 4.10548  Sterimol/B3: 4.72055
  Sterimol/B4: 9.03052  Sterimol/L: 12.9894 
 
 Surface and Volume Properties
  Accessible surface: 596.931  Positive charged surface: 271.242  Negative charged surface: 325.689  Volume: 347.625
  Hydrophobic surface: 530.012  Hydrophilic surface: 66.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.