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PUBCHEM-ZINC03016193

 MMsINC code: MMs02980101
Type: Neutral
Formula: C17H23N3O7S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC)c1cc2OCCOc2cc1
InChI:   InChI=1/C17H23N3O7S/c1-2-18-16(21)17(22)19-11-15-20(6-3-7-27-15)28(23,24)12-4-5-13-14(10-12)26-9-8-25-13/h4-5,10,15H,2-3,6-9,11H2,1H3,(H,18,21)(H,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.451 g/mol  logS: -2.59437  SlogP: -0.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984901  Sterimol/B1: 4.39681  Sterimol/B2: 4.40384  Sterimol/B3: 6.28181
  Sterimol/B4: 6.96649  Sterimol/L: 15.8334 
 
 Surface and Volume Properties
  Accessible surface: 645.636  Positive charged surface: 460.983  Negative charged surface: 184.654  Volume: 352.75
  Hydrophobic surface: 452.272  Hydrophilic surface: 193.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.