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ENAMINE-ZINC03395203

 MMsINC code: MMs01416453
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1CC(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C17H14Cl2N2OS/c18-11-6-5-10(14(19)8-11)7-16(22)21-17-13(9-20)12-3-1-2-4-15(12)23-17/h5-6,8H,1-4,7H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -6.28967  SlogP: 4.98649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524429  Sterimol/B1: 2.42094  Sterimol/B2: 3.88501  Sterimol/B3: 5.94342
  Sterimol/B4: 6.48983  Sterimol/L: 17.4204 
 
 Surface and Volume Properties
  Accessible surface: 581.728  Positive charged surface: 294.459  Negative charged surface: 287.269  Volume: 315.125
  Hydrophobic surface: 488.179  Hydrophilic surface: 93.549
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.