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CHEMBRIDGE-ZINC04820215

 MMsINC code: MMs00792478
Type: Neutral
Formula: C20H28FN2O3S+
SMILES:   [S+](CCCC)(CCCC)C=1C(=O)N(CCc2ccc(F)cc2)C(=O)NC=1O
InChI:   InChI=1/C20H27FN2O3S/c1-3-5-13-27(14-6-4-2)17-18(24)22-20(26)23(19(17)25)12-11-15-7-9-16(21)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H-,22,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=12.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.519 g/mol  logS: -5.41015  SlogP: 3.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622501  Sterimol/B1: 2.56648  Sterimol/B2: 4.18478  Sterimol/B3: 4.87539
  Sterimol/B4: 7.59749  Sterimol/L: 20.0049 
 
 Surface and Volume Properties
  Accessible surface: 677.46  Positive charged surface: 463.878  Negative charged surface: 213.582  Volume: 378.25
  Hydrophobic surface: 518.415  Hydrophilic surface: 159.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.