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PUBCHEM-ZINC06074730

 MMsINC code: MMs03527449
Type: Neutral
Formula: C28H30N6O5S
SMILES:   s1cccc1C(N(C(=O)Cn1nc(nn1)-c1ccc(OC)cc1)c1cc2OCCOc2cc1)C(=O)
NC(C)(C)C
InChI:   InChI=1/C28H30N6O5S/c1-28(2,3)29-27(36)25(23-6-5-15-40-23)34(19-9-12-21-22(16-19)39-14-13-38-21)24(35)17-33-31-26(30-32-33)18-7-10-20(37-4)11-8-18/h5-12,15-16,25H,13-14,17H2,1-4H3,(H,29,36)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=235.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.651 g/mol  logS: -6.83432  SlogP: 4.2325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165008  Sterimol/B1: 2.74699  Sterimol/B2: 4.45142  Sterimol/B3: 7.89253
  Sterimol/B4: 10.6931  Sterimol/L: 19.1464 
 
 Surface and Volume Properties
  Accessible surface: 852.664  Positive charged surface: 552.499  Negative charged surface: 300.165  Volume: 508.125
  Hydrophobic surface: 682.191  Hydrophilic surface: 170.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.