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CHEMDIV-ZINC06867215

 MMsINC code: MMs01048855
Type: Neutral
Formula: C21H20ClFN2OS
SMILES:   Clc1cccc(F)c1CSc1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C21H20ClFN2OS/c22-17-7-5-8-18(23)16(17)14-27-20-12-25(19-9-2-1-6-15(19)20)13-21(26)24-10-3-4-11-24/h1-2,5-9,12H,3-4,10-11,13-14H2

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Potential Energy
Epot(MMFF94)=60.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.921 g/mol  logS: -6.00632  SlogP: 5.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647693  Sterimol/B1: 2.49239  Sterimol/B2: 4.01279  Sterimol/B3: 4.37241
  Sterimol/B4: 9.65427  Sterimol/L: 18.249 
 
 Surface and Volume Properties
  Accessible surface: 662.296  Positive charged surface: 367.216  Negative charged surface: 289.237  Volume: 371.5
  Hydrophobic surface: 601.816  Hydrophilic surface: 60.48
 
 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.