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ENAMINE-ZINC03412410

 MMsINC code: MMs01426636
Type: Neutral
Formula: C25H24N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(NC(=O)C2=NN(CC)C(=O)c3c2cccc3
)cc1
InChI:   InChI=1/C25H24N4O5S/c1-3-29-25(31)22-8-6-5-7-21(22)23(27-29)24(30)26-17-11-15-20(16-12-17)35(32,33)28-18-9-13-19(14-10-18)34-4-2/h5-16,28H,3-4H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.556 g/mol  logS: -6.44853  SlogP: 3.7046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400107  Sterimol/B1: 2.55286  Sterimol/B2: 3.37327  Sterimol/B3: 4.45185
  Sterimol/B4: 10.9596  Sterimol/L: 19.9436 
 
 Surface and Volume Properties
  Accessible surface: 785.698  Positive charged surface: 470.82  Negative charged surface: 314.878  Volume: 444
  Hydrophobic surface: 576.623  Hydrophilic surface: 209.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.