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CHEMDIV-ZINC03582368

 MMsINC code: MMs00910832
Type: Neutral
Formula: C25H25N5O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(-n2nncc2-c2cc(OC)c(OC)
cc2)cc1
InChI:   InChI=1/C25H25N5O5S/c1-29(2)36(32,33)21-12-5-17(6-13-21)25(31)27-19-8-10-20(11-9-19)30-22(16-26-28-30)18-7-14-23(34-3)24(15-18)35-4/h5-16H,1-4H3,(H,27,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.571 g/mol  logS: -5.43854  SlogP: 3.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379605  Sterimol/B1: 2.66144  Sterimol/B2: 4.54979  Sterimol/B3: 4.66563
  Sterimol/B4: 8.22725  Sterimol/L: 21.2134 
 
 Surface and Volume Properties
  Accessible surface: 791.876  Positive charged surface: 521.362  Negative charged surface: 270.514  Volume: 455.125
  Hydrophobic surface: 624.66  Hydrophilic surface: 167.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.