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COMGENEX-ZINC06695361

 MMsINC code: MMs01186964
Type: Neutral
Formula: C22H18F2N2O2S
SMILES:   s1cccc1C(=O)N(CC1ON=C(C1)c1ccc(F)cc1)Cc1cc(F)ccc1
InChI:   InChI=1/C22H18F2N2O2S/c23-17-8-6-16(7-9-17)20-12-19(28-25-20)14-26(22(27)21-5-2-10-29-21)13-15-3-1-4-18(24)11-15/h1-11,19H,12-14H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.16 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: 0.059366  Sterimol/B1: 3.53109  Sterimol/B2: 4.00551  Sterimol/B3: 4.58639
  Sterimol/B4: 7.30096  Sterimol/L: 18.357 
 
 Surface and Volume Properties
  Accessible surface: 638.226  Positive charged surface: 325.893  Negative charged surface: 312.333  Volume: 363
  Hydrophobic surface: 584.488  Hydrophilic surface: 53.738
 
 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.