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PUBCHEM-ZINC06198586

 MMsINC code: MMs03606496
Type: Tautomer
Formula: C23H27N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)
c1ccccc1
InChI:   InChI=1/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,27H,14-15H2,1-4H3/b21-19-/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.551 g/mol  logS: -3.67405  SlogP: 2.0157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127228  Sterimol/B1: 2.18332  Sterimol/B2: 2.54603  Sterimol/B3: 6.39348
  Sterimol/B4: 8.7071  Sterimol/L: 17.6398 
 
 Surface and Volume Properties
  Accessible surface: 675.306  Positive charged surface: 482.674  Negative charged surface: 192.632  Volume: 421.125
  Hydrophobic surface: 498.776  Hydrophilic surface: 176.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03606493
PUBCHEM-ZINC06198586