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PEAKDALE-ZINC01740020

 MMsINC code: MMs02614725
Type: Neutral
Formula: C20H13ClFNOS
SMILES:   Clc1cc(F)ccc1CN1C=C(C=CC1=O)c1sc2c(c1)cccc2
InChI:   InChI=1/C20H13ClFNOS/c21-17-10-16(22)7-5-14(17)11-23-12-15(6-8-20(23)24)19-9-13-3-1-2-4-18(13)25-19/h1-10,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.847 g/mol  logS: -6.81236  SlogP: 5.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484056  Sterimol/B1: 3.51219  Sterimol/B2: 3.53553  Sterimol/B3: 4.66068
  Sterimol/B4: 5.39644  Sterimol/L: 17.0489 
 
 Surface and Volume Properties
  Accessible surface: 567.197  Positive charged surface: 260.803  Negative charged surface: 301.596  Volume: 326.25
  Hydrophobic surface: 528.401  Hydrophilic surface: 38.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.