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PUBCHEM-ZINC06072761

 MMsINC code: MMs03525589
Type: Neutral
Formula: C28H33N5O2S
SMILES:   S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)Cc1ccccc1)c1ccc(cc1
)C
InChI:   InChI=1/C28H33N5O2S/c1-22-8-11-25(12-9-22)36(34,35)30-24-10-13-27-26(20-24)29-28(31(27)2)14-15-32-16-18-33(19-17-32)21-23-6-4-3-5-7-23/h3-13,20,30H,14-19,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.671 g/mol  logS: -5.41372  SlogP: 4.66839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818753  Sterimol/B1: 2.241  Sterimol/B2: 2.91293  Sterimol/B3: 6.25074
  Sterimol/B4: 10.4769  Sterimol/L: 20.9244 
 
 Surface and Volume Properties
  Accessible surface: 845.175  Positive charged surface: 563.59  Negative charged surface: 281.586  Volume: 488
  Hydrophobic surface: 733.009  Hydrophilic surface: 112.166
 
 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


MMs03525590
PUBCHEM-ZINC06072761