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FDA-ZINC03830861

 MMsINC code: MMs01726775
Type: Neutral
Formula: C29H38F3N3O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOC(=O)CCCCCC)cc(cc2)C(F)(F)
F
InChI:   InChI=1/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.702 g/mol  logS: -7.62132  SlogP: 7.1409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456057  Sterimol/B1: 2.42854  Sterimol/B2: 4.84097  Sterimol/B3: 6.2219
  Sterimol/B4: 7.07206  Sterimol/L: 25.0536 
 
 Surface and Volume Properties
  Accessible surface: 905.07  Positive charged surface: 598.047  Negative charged surface: 307.023  Volume: 521
  Hydrophobic surface: 706.945  Hydrophilic surface: 198.125
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726776
FDA-ZINC03830861