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NIH-ZINC04197101

 MMsINC code: MMs02533544
Type: Neutral
Formula: C18H27N3O7S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H27N3O7S/c1-5-28-18(23)21-10-8-20(9-11-21)17(22)13-19(2)29(24,25)14-6-7-15(26-3)16(12-14)27-4/h6-7,12H,5,8-11,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.494 g/mol  logS: -2.08523  SlogP: 0.625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814194  Sterimol/B1: 3.78933  Sterimol/B2: 4.69719  Sterimol/B3: 5.15821
  Sterimol/B4: 6.52937  Sterimol/L: 18.7225 
 
 Surface and Volume Properties
  Accessible surface: 665.172  Positive charged surface: 514.302  Negative charged surface: 150.87  Volume: 385.875
  Hydrophobic surface: 518.545  Hydrophilic surface: 146.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.