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COMGENEX-ZINC06872105

 MMsINC code: MMs01219119
Type: Neutral
Formula: C22H18F2N2O2S
SMILES:   s1cccc1C(=O)N(Cc1ccccc1F)CC1ON=C(C1)c1ccc(F)cc1
InChI:   InChI=1/C22H18F2N2O2S/c23-17-9-7-15(8-10-17)20-12-18(28-25-20)14-26(22(27)21-6-3-11-29-21)13-16-4-1-2-5-19(16)24/h1-11,18H,12-14H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=159.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.46 g/mol  logS: -5.94711  SlogP: 5.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607242  Sterimol/B1: 2.45376  Sterimol/B2: 2.82275  Sterimol/B3: 4.6769
  Sterimol/B4: 9.66876  Sterimol/L: 18.0582 
 
 Surface and Volume Properties
  Accessible surface: 638.007  Positive charged surface: 336.924  Negative charged surface: 301.083  Volume: 365.25
  Hydrophobic surface: 584.392  Hydrophilic surface: 53.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.