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CHEMDIV-ZINC06867408

 MMsINC code: MMs01048935
Type: Neutral
Formula: C21H20ClFN2O2S
SMILES:   Clc1cccc(F)c1CSc1c2c(n(c1)CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C21H20ClFN2O2S/c22-17-5-3-6-18(23)16(17)14-28-20-12-25(19-7-2-1-4-15(19)20)13-21(26)24-8-10-27-11-9-24/h1-7,12H,8-11,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.92 g/mol  logS: -5.74542  SlogP: 5.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798291  Sterimol/B1: 2.48057  Sterimol/B2: 4.02744  Sterimol/B3: 4.35803
  Sterimol/B4: 9.69028  Sterimol/L: 17.3335 
 
 Surface and Volume Properties
  Accessible surface: 670.003  Positive charged surface: 385.795  Negative charged surface: 278.365  Volume: 375.75
  Hydrophobic surface: 599.998  Hydrophilic surface: 70.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.