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IFLAB-ZINC04571081

 MMsINC code: MMs02061016
Type: Neutral
Formula: C19H25N5O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnc(N2CCCC2)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H25N5O3S/c1-27-16-4-6-17(7-5-16)28(25,26)24-14-12-23(13-15-24)19-9-8-18(20-21-19)22-10-2-3-11-22/h4-9H,2-3,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -3.0564  SlogP: 1.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847111  Sterimol/B1: 2.44819  Sterimol/B2: 4.00071  Sterimol/B3: 4.30708
  Sterimol/B4: 9.85356  Sterimol/L: 16.6319 
 
 Surface and Volume Properties
  Accessible surface: 654.83  Positive charged surface: 464.379  Negative charged surface: 190.451  Volume: 370
  Hydrophobic surface: 524.877  Hydrophilic surface: 129.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.