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CHEMDIV-ZINC03023104

 MMsINC code: MMs00903462
Type: Neutral
Formula: C27H30FN3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1cc(C(=O)Nc2cccc(C)c2C)c(F
)cc1
InChI:   InChI=1/C27H30FN3O3S/c1-18-7-5-9-25(20(18)3)29-27(32)23-17-22(11-12-24(23)28)35(33,34)31-15-13-30(14-16-31)26-10-6-8-19(2)21(26)4/h5-12,17H,13-16H2,1-4H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.619 g/mol  logS: -6.70278  SlogP: 4.82258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888871  Sterimol/B1: 2.39533  Sterimol/B2: 3.37357  Sterimol/B3: 5.53671
  Sterimol/B4: 10.3903  Sterimol/L: 19.8026 
 
 Surface and Volume Properties
  Accessible surface: 779.551  Positive charged surface: 463.179  Negative charged surface: 316.372  Volume: 464.375
  Hydrophobic surface: 688.083  Hydrophilic surface: 91.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.