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COMGENEX-ZINC04378422

 MMsINC code: MMs01134329
Type: Neutral
Formula: C21H28FN3O3S
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(CCCOC)C(=O)NCC
InChI:   InChI=1/C21H28FN3O3S/c1-3-23-21(27)24(11-5-12-28-2)16-20(26)25(15-19-6-4-13-29-19)14-17-7-9-18(22)10-8-17/h4,6-10,13H,3,5,11-12,14-16H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -3.87399  SlogP: 4.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173707  Sterimol/B1: 2.44907  Sterimol/B2: 2.84905  Sterimol/B3: 5.42111
  Sterimol/B4: 13.3069  Sterimol/L: 16.0265 
 
 Surface and Volume Properties
  Accessible surface: 698.045  Positive charged surface: 464.561  Negative charged surface: 233.484  Volume: 405.625
  Hydrophobic surface: 612.2  Hydrophilic surface: 85.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.