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COMGENEX-ZINC04346280

 MMsINC code: MMs01131592
Type: Neutral
Formula: C22H23F2N3OS
SMILES:   S(Cc1c(F)cccc1F)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H23F2N3OS/c1-28-17-12-10-15(11-13-17)21-25-26-22(27(21)16-6-3-2-4-7-16)29-14-18-19(23)8-5-9-20(18)24/h5,8-13,16H,2-4,6-7,14H2,1H3

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Potential Energy
Epot(MMFF94)=75.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.508 g/mol  logS: -8.06557  SlogP: 6.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651877  Sterimol/B1: 3.01229  Sterimol/B2: 3.64755  Sterimol/B3: 4.18969
  Sterimol/B4: 7.79044  Sterimol/L: 20.3528 
 
 Surface and Volume Properties
  Accessible surface: 676.82  Positive charged surface: 415.061  Negative charged surface: 261.759  Volume: 381.875
  Hydrophobic surface: 612.103  Hydrophilic surface: 64.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.