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PUBCHEM-ZINC02972668

 MMsINC code: MMs02970161
Type: Ionized
Formula: C19H26N3O5S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCOCC1)c1cccnc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H25N3O5S/c1-25-18-6-5-16(12-19(18)26-2)28(23,24)21-14-17(15-4-3-7-20-13-15)22-8-10-27-11-9-22/h3-7,12-13,17,21H,8-11,14H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -1.99836  SlogP: 0.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140667  Sterimol/B1: 2.49962  Sterimol/B2: 5.52721  Sterimol/B3: 6.03449
  Sterimol/B4: 6.34186  Sterimol/L: 16.5058 
 
 Surface and Volume Properties
  Accessible surface: 666.854  Positive charged surface: 512.946  Negative charged surface: 153.908  Volume: 381
  Hydrophobic surface: 535.55  Hydrophilic surface: 131.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs02970160
PUBCHEM-ZINC02972668