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COMGENEX-ZINC06875002

 MMsINC code: MMs01221543
Type: Neutral
Formula: C22H18F2N2O2S
SMILES:   s1cccc1C(=O)N(CC1ON=C(C1)c1ccccc1F)Cc1cc(F)ccc1
InChI:   InChI=1/C22H18F2N2O2S/c23-16-6-3-5-15(11-16)13-26(22(27)21-9-4-10-29-21)14-17-12-20(25-28-17)18-7-1-2-8-19(18)24/h1-11,17H,12-14H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=133.591 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: 0.0828147  Sterimol/B1: 2.50919  Sterimol/B2: 5.00598  Sterimol/B3: 5.21329
  Sterimol/B4: 7.73144  Sterimol/L: 17.7529 
 
 Surface and Volume Properties
  Accessible surface: 637.079  Positive charged surface: 322.431  Negative charged surface: 314.648  Volume: 365.25
  Hydrophobic surface: 572.013  Hydrophilic surface: 65.066
 
 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.