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PEAKDALE-ZINC01743984

 MMsINC code: MMs02615632
Type: Neutral
Formula: C19H23N3O6S
SMILES:   S(CCC(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(OC)=O)C
InChI:   InChI=1/C19H23N3O6S/c1-25-15-11-16(26-2)22-19(21-15)28-14-8-6-5-7-12(14)17(23)20-13(9-10-29-4)18(24)27-3/h5-8,11,13H,9-10H2,1-4H3,(H,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.474 g/mol  logS: -5.14342  SlogP: 2.3106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263039  Sterimol/B1: 2.5487  Sterimol/B2: 6.42856  Sterimol/B3: 7.34954
  Sterimol/B4: 8.55746  Sterimol/L: 16.428 
 
 Surface and Volume Properties
  Accessible surface: 706.922  Positive charged surface: 506.371  Negative charged surface: 200.551  Volume: 381.75
  Hydrophobic surface: 578.033  Hydrophilic surface: 128.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.