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PUBCHEM-ZINC06134176

 MMsINC code: MMs03554381
Type: Neutral
Formula: C27H24N6O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)CN2C(=O)c3n(cnc3N(Cc3ccccc3)C2=O)Cc2
ccccc2)cc1
InChI:   InChI=1/C27H24N6O5S/c28-39(37,38)22-13-11-21(12-14-22)30-23(34)17-33-26(35)24-25(29-18-31(24)15-19-7-3-1-4-8-19)32(27(33)36)16-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H,30,34)(H2,28,37,38)

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Potential Energy
Epot(MMFF94)=43.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.592 g/mol  logS: -6.44717  SlogP: 3.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980443  Sterimol/B1: 2.097  Sterimol/B2: 2.69916  Sterimol/B3: 6.3012
  Sterimol/B4: 11.1352  Sterimol/L: 19.8022 
 
 Surface and Volume Properties
  Accessible surface: 821.337  Positive charged surface: 474.205  Negative charged surface: 347.132  Volume: 479.75
  Hydrophobic surface: 582.772  Hydrophilic surface: 238.565
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03554382
PUBCHEM-ZINC06134176