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CHEMDIV-ZINC03650320

 MMsINC code: MMs00913939
Type: Neutral
Formula: C26H26N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)c2c(S(=O)(=O)N2CCCC
C2)c1C
InChI:   InChI=1/C26H26N4O5S2/c1-18-24(37(33,34)30-14-6-3-7-15-30)23-25(36-18)27-17-29(26(23)32)16-22(31)28-19-10-12-21(13-11-19)35-20-8-4-2-5-9-20/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,28,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.649 g/mol  logS: -6.70699  SlogP: 4.77772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670009  Sterimol/B1: 2.11175  Sterimol/B2: 3.81392  Sterimol/B3: 5.49517
  Sterimol/B4: 8.61629  Sterimol/L: 21.8845 
 
 Surface and Volume Properties
  Accessible surface: 808.313  Positive charged surface: 482.57  Negative charged surface: 325.743  Volume: 474
  Hydrophobic surface: 677.408  Hydrophilic surface: 130.905
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.