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PUBCHEM-ZINC02972668

MMsINC code: MMs02970160

Type: Neutral
Formula: C19H25N3O5S
SMILES:   S(=O)(=O)(NCC(N1CCOCC1)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/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -2.02275  SlogP: 1.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140179  Sterimol/B1: 2.40258  Sterimol/B2: 5.52385  Sterimol/B3: 5.8242
  Sterimol/B4: 6.41658  Sterimol/L: 16.1487 
 
 Surface and Volume Properties
  Accessible surface: 654.377  Positive charged surface: 489.799  Negative charged surface: 164.578  Volume: 370.5
  Hydrophobic surface: 538.613  Hydrophilic surface: 115.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02970161
PUBCHEM-ZINC02972668