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CHEMDIV-ZINC05049751

 MMsINC code: MMs00983200
Type: Ionized
Formula: C25H27N2O2S+
SMILES:   s1c2-c3c(OCc2cc1C(=O)NCCC[NH+]1CCc2c(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -6.4066  SlogP: 3.90979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556072  Sterimol/B1: 2.32545  Sterimol/B2: 2.7363  Sterimol/B3: 5.31862
  Sterimol/B4: 7.89507  Sterimol/L: 20.9916 
 
 Surface and Volume Properties
  Accessible surface: 724.251  Positive charged surface: 475.985  Negative charged surface: 248.266  Volume: 412.375
  Hydrophobic surface: 634.703  Hydrophilic surface: 89.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00983199
CHEMDIV-ZINC05049751