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CHEMDIV-ZINC03040034

 MMsINC code: MMs00906823
Type: Neutral
Formula: C24H26FN3OS
SMILES:   S(c1ccc(F)cc1)c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCCCC1
InChI:   InChI=1/C24H26FN3OS/c25-18-9-11-19(12-10-18)30-23-17-21(20-7-2-3-8-22(20)27-23)24(29)26-13-6-16-28-14-4-1-5-15-28/h2-3,7-12,17H,1,4-6,13-16H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.556 g/mol  logS: -6.42486  SlogP: 5.1309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263467  Sterimol/B1: 2.55751  Sterimol/B2: 3.28068  Sterimol/B3: 4.02431
  Sterimol/B4: 9.25989  Sterimol/L: 21.1451 
 
 Surface and Volume Properties
  Accessible surface: 730.606  Positive charged surface: 466.03  Negative charged surface: 259.04  Volume: 407.875
  Hydrophobic surface: 647.285  Hydrophilic surface: 83.321
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00906824
CHEMDIV-ZINC03040034