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CHEMDIV-ZINC05049751

 MMsINC code: MMs00983199
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NCCCN1CCc2c(C1)cccc2)cccc3C
InChI:   InChI=1/C25H26N2O2S/c1-17-6-4-9-21-23(17)24-20(16-29-21)14-22(30-24)25(28)26-11-5-12-27-13-10-18-7-2-3-8-19(18)15-27/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.43099  SlogP: 5.32689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024673  Sterimol/B1: 2.76499  Sterimol/B2: 2.94454  Sterimol/B3: 4.43396
  Sterimol/B4: 7.82848  Sterimol/L: 20.7168 
 
 Surface and Volume Properties
  Accessible surface: 725.411  Positive charged surface: 467.539  Negative charged surface: 257.872  Volume: 407.375
  Hydrophobic surface: 649.923  Hydrophilic surface: 75.488
 
 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: 0
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Ions/Tautomers related molecules


MMs00983200
CHEMDIV-ZINC05049751