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ASINEX-ZINC00783947

MMsINC code: MMs00162734

Type: Neutral
Formula: C17H16ClFN2O2S
SMILES:   Clc1cc(NC(=O)C2CCN(CC2)C(=O)c2sccc2)ccc1F
InChI:   InChI=1/C17H16ClFN2O2S/c18-13-10-12(3-4-14(13)19)20-16(22)11-5-7-21(8-6-11)17(23)15-2-1-9-24-15/h1-4,9-11H,5-8H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.844 g/mol  logS: -4.56625  SlogP: 4.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035768  Sterimol/B1: 2.48937  Sterimol/B2: 3.91776  Sterimol/B3: 4.04752
  Sterimol/B4: 5.97522  Sterimol/L: 18.1208 
 
 Surface and Volume Properties
  Accessible surface: 578.639  Positive charged surface: 287.031  Negative charged surface: 291.608  Volume: 313.625
  Hydrophobic surface: 513.696  Hydrophilic surface: 64.943
 
 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.