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CHEMDIV-ZINC06949725

 MMsINC code: MMs01068125
Type: Neutral
Formula: C18H16Cl2N2O2S
SMILES:   Clc1cc(NS(=O)(=O)c2cc3c4CCCCc4[nH]c3cc2)cc(Cl)c1
InChI:   InChI=1/C18H16Cl2N2O2S/c19-11-7-12(20)9-13(8-11)22-25(23,24)14-5-6-18-16(10-14)15-3-1-2-4-17(15)21-18/h5-10,21-22H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.31 g/mol  logS: -5.89401  SlogP: 5.15424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117888  Sterimol/B1: 2.18178  Sterimol/B2: 4.43227  Sterimol/B3: 5.46261
  Sterimol/B4: 6.65071  Sterimol/L: 16.961 
 
 Surface and Volume Properties
  Accessible surface: 594.398  Positive charged surface: 297.329  Negative charged surface: 292.913  Volume: 332.875
  Hydrophobic surface: 482.837  Hydrophilic surface: 111.561
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.