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CHEMDIV-ZINC04790838

 MMsINC code: MMs00955986
Type: Neutral
Formula: C29H29FN4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
NCc1ccccc1OC
InChI:   InChI=1/C29H29FN4O5S/c1-39-26-13-7-2-8-21(26)18-31-28(35)20-33-19-27(22-9-3-4-10-23(22)29(33)36)40(37,38)34-16-14-32(15-17-34)25-12-6-5-11-24(25)30/h2-13,19H,14-18,20H2,1H3,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.638 g/mol  logS: -5.926  SlogP: 3.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660485  Sterimol/B1: 2.43486  Sterimol/B2: 3.10759  Sterimol/B3: 6.03687
  Sterimol/B4: 11.7234  Sterimol/L: 21.4185 
 
 Surface and Volume Properties
  Accessible surface: 859.841  Positive charged surface: 534.13  Negative charged surface: 325.711  Volume: 507.375
  Hydrophobic surface: 719.462  Hydrophilic surface: 140.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.