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ANALYTICONDISCOVERY-ZINC04277787

 MMsINC code: MMs00035316
Type: Neutral
Formula: C21H25N3O5S
SMILES:   s1cccc1C(=O)N1CCNCC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O
InChI:   InChI=1/C21H25N3O5S/c1-28-15-7-5-14(6-8-15)12-16(21(27)29-2)23-19(25)17-13-22-9-10-24(17)20(26)18-4-3-11-30-18/h3-8,11,16-17,22H,9-10,12-13H2,1-2H3,(H,23,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -3.60796  SlogP: 1.07117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140771  Sterimol/B1: 2.18639  Sterimol/B2: 3.84911  Sterimol/B3: 4.18661
  Sterimol/B4: 12.5477  Sterimol/L: 16.1448 
 
 Surface and Volume Properties
  Accessible surface: 666.092  Positive charged surface: 464.338  Negative charged surface: 201.754  Volume: 396
  Hydrophobic surface: 564.99  Hydrophilic surface: 101.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.