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CHEMDIV-ZINC05049608

 MMsINC code: MMs00983189
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NC1CCN(CC1)Cc1ccccc1)cccc3C
InChI:   InChI=1/C25H26N2O2S/c1-17-6-5-9-21-23(17)24-19(16-29-21)14-22(30-24)25(28)26-20-10-12-27(13-11-20)15-18-7-3-2-4-8-18/h2-9,14,20H,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)=99.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.59773  SlogP: 5.54312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652621  Sterimol/B1: 2.30687  Sterimol/B2: 4.14825  Sterimol/B3: 5.26323
  Sterimol/B4: 7.5815  Sterimol/L: 20.5473 
 
 Surface and Volume Properties
  Accessible surface: 706.512  Positive charged surface: 451.67  Negative charged surface: 254.842  Volume: 407
  Hydrophobic surface: 636.339  Hydrophilic surface: 70.173
 
 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


MMs00983190
CHEMDIV-ZINC05049608