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PUBCHEM-ZINC02085490

 MMsINC code: MMs02871273
Type: Neutral
Formula: C18H16Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CCCCCC2)c1C#N
InChI:   InChI=1/C18H16Cl2N2OS/c19-11-7-8-13(15(20)9-11)17(23)22-18-14(10-21)12-5-3-1-2-4-6-16(12)24-18/h7-9H,1-6H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.311 g/mol  logS: -7.25864  SlogP: 5.83782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351446  Sterimol/B1: 3.34511  Sterimol/B2: 3.5205  Sterimol/B3: 4.36417
  Sterimol/B4: 6.24685  Sterimol/L: 17.765 
 
 Surface and Volume Properties
  Accessible surface: 575.284  Positive charged surface: 279.796  Negative charged surface: 295.487  Volume: 325.25
  Hydrophobic surface: 490.993  Hydrophilic surface: 84.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.