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CHEMDIV-ZINC06804718

 MMsINC code: MMs01031908
Type: Neutral
Formula: C16H14ClFN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C16H14ClFN2OS/c1-2-20-12-8-15(17)22-14(12)7-13(20)16(21)19-9-10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.818 g/mol  logS: -4.92603  SlogP: 4.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061921  Sterimol/B1: 2.48206  Sterimol/B2: 3.00669  Sterimol/B3: 4.35811
  Sterimol/B4: 7.8991  Sterimol/L: 17.1018 
 
 Surface and Volume Properties
  Accessible surface: 572.527  Positive charged surface: 266.57  Negative charged surface: 305.958  Volume: 295.125
  Hydrophobic surface: 507.24  Hydrophilic surface: 65.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.