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PUBCHEM-ZINC03173057

 MMsINC code: MMs03005037
Type: Neutral
Formula: C27H22FN3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2cc(n(c2C)-c2ccccc2F)C)cc1)C
InChI:   InChI=1/C27H22FN3S/c1-17-8-13-24-26(14-17)32-27(30-24)20-9-11-22(12-10-20)29-16-21-15-18(2)31(19(21)3)25-7-5-4-6-23(25)28/h4-16H,1-3H3/b29-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.558 g/mol  logS: -8.23716  SlogP: 7.56896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208374  Sterimol/B1: 3.80575  Sterimol/B2: 3.90906  Sterimol/B3: 4.29107
  Sterimol/B4: 4.48429  Sterimol/L: 23.8551 
 
 Surface and Volume Properties
  Accessible surface: 754.252  Positive charged surface: 413.053  Negative charged surface: 341.2  Volume: 426.25
  Hydrophobic surface: 710.716  Hydrophilic surface: 43.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.