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ENAMINE-ZINC04246813

 MMsINC code: MMs01536910
Type: Neutral
Formula: C20H18ClFN4OS
SMILES:   Clc1ccccc1-c1nnc(SC(C(=O)NC2CC2)C)n1-c1ccccc1F
InChI:   InChI=1/C20H18ClFN4OS/c1-12(19(27)23-13-10-11-13)28-20-25-24-18(14-6-2-3-7-15(14)21)26(20)17-9-5-4-8-16(17)22/h2-9,12-13H,10-11H2,1H3,(H,23,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -8.09148  SlogP: 4.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629655  Sterimol/B1: 2.82706  Sterimol/B2: 4.09345  Sterimol/B3: 4.8402
  Sterimol/B4: 7.6871  Sterimol/L: 18.6835 
 
 Surface and Volume Properties
  Accessible surface: 664.287  Positive charged surface: 340.737  Negative charged surface: 323.55  Volume: 371.875
  Hydrophobic surface: 511.192  Hydrophilic surface: 153.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.