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PEAKDALE-ZINC01502584

 MMsINC code: MMs02612783
Type: Neutral
Formula: C18H23N5O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)N1CCN(CC1)c1nc(OC)cc(OC)n1)C
InChI:   InChI=1/C18H23N5O5S/c1-27-15-12-16(28-2)20-18(19-15)23-10-8-22(9-11-23)17(24)13-6-4-5-7-14(13)21-29(3,25)26/h4-7,12,21H,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.478 g/mol  logS: -3.36147  SlogP: 0.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898739  Sterimol/B1: 2.4305  Sterimol/B2: 3.92695  Sterimol/B3: 5.05574
  Sterimol/B4: 9.36582  Sterimol/L: 16.5887 
 
 Surface and Volume Properties
  Accessible surface: 663.354  Positive charged surface: 460.662  Negative charged surface: 202.693  Volume: 369.625
  Hydrophobic surface: 492.667  Hydrophilic surface: 170.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.