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PUBCHEM-ZINC06078432

 MMsINC code: MMs03531474
Type: Neutral
Formula: C24H28N4O2S
SMILES:   S(CC(=O)N\N=C\c1ccc(N(CC)CC)cc1O)c1nc2c(cc(cc2)C)c(c1)C
InChI:   InChI=1/C24H28N4O2S/c1-5-28(6-2)19-9-8-18(22(29)13-19)14-25-27-23(30)15-31-24-12-17(4)20-11-16(3)7-10-21(20)26-24/h7-14,29H,5-6,15H2,1-4H3,(H,27,30)/b25-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -6.65351  SlogP: 4.64584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967741  Sterimol/B1: 2.08733  Sterimol/B2: 3.24357  Sterimol/B3: 4.56872
  Sterimol/B4: 6.71277  Sterimol/L: 23.7587 
 
 Surface and Volume Properties
  Accessible surface: 784.85  Positive charged surface: 504.533  Negative charged surface: 274.379  Volume: 429.25
  Hydrophobic surface: 561.169  Hydrophilic surface: 223.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.