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CHEMDIV-ZINC04790861

 MMsINC code: MMs00955990
Type: Neutral
Formula: C28H34FN5O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
NCCCN1CCOCC1
InChI:   InChI=1/C28H34FN5O5S/c29-24-8-3-4-9-25(24)32-12-14-34(15-13-32)40(37,38)26-20-33(28(36)23-7-2-1-6-22(23)26)21-27(35)30-10-5-11-31-16-18-39-19-17-31/h1-4,6-9,20H,5,10-19,21H2,(H,30,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.674 g/mol  logS: -4.49886  SlogP: 1.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988597  Sterimol/B1: 2.68809  Sterimol/B2: 3.54018  Sterimol/B3: 6.95476
  Sterimol/B4: 10.5977  Sterimol/L: 19.4255 
 
 Surface and Volume Properties
  Accessible surface: 857.314  Positive charged surface: 592.553  Negative charged surface: 264.762  Volume: 516.25
  Hydrophobic surface: 711.036  Hydrophilic surface: 146.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00955991
CHEMDIV-ZINC04790861