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PUBCHEM-ZINC02493852

 MMsINC code: MMs02889479
Type: Neutral
Formula: C27H24FN3O2S
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1c2c(n(c1)CCNC(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C27H24FN3O2S/c28-22-10-4-2-8-20(22)27(33)29-14-16-30-17-25(21-9-3-6-12-24(21)30)34-18-26(32)31-15-13-19-7-1-5-11-23(19)31/h1-12,17H,13-16,18H2,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.572 g/mol  logS: -6.89995  SlogP: 5.15817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392539  Sterimol/B1: 2.47364  Sterimol/B2: 3.04726  Sterimol/B3: 4.9331
  Sterimol/B4: 12.72  Sterimol/L: 19.2312 
 
 Surface and Volume Properties
  Accessible surface: 774.544  Positive charged surface: 433.344  Negative charged surface: 335.64  Volume: 443
  Hydrophobic surface: 658.711  Hydrophilic surface: 115.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.