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PUBCHEM-ZINC01412484

 MMsINC code: MMs02802556
Type: Ionized
Formula: C25H26NO3S+
SMILES:   s1cccc1C=1Oc2c(cccc2)C(C=1C[NH+]1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C25H25NO3S/c1-27-19-10-8-18(9-11-19)24-20-5-2-3-6-22(20)29-25(23-7-4-16-30-23)21(24)17-26-12-14-28-15-13-26/h2-11,16,24H,12-15,17H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.95269  SlogP: 3.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300322  Sterimol/B1: 2.25954  Sterimol/B2: 4.87722  Sterimol/B3: 6.02769
  Sterimol/B4: 10.4076  Sterimol/L: 14.6731 
 
 Surface and Volume Properties
  Accessible surface: 678.093  Positive charged surface: 460.521  Negative charged surface: 217.572  Volume: 411.625
  Hydrophobic surface: 642.148  Hydrophilic surface: 35.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02802555
PUBCHEM-ZINC01412484