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PUBCHEM-ZINC00694945

 MMsINC code: MMs02729760
Type: Neutral
Formula: C26H31N5O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1Cc1ccc(OC)cc1)C)c1ccc(NC(=O)
C)cc1
InChI:   InChI=1/C26H31N5O4S/c1-18-25(17-21-5-9-23(35-4)10-6-21)26(28-19(2)27-18)30-13-15-31(16-14-30)36(33,34)24-11-7-22(8-12-24)29-20(3)32/h5-12H,13-17H2,1-4H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.631 g/mol  logS: -4.75159  SlogP: 3.16211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144895  Sterimol/B1: 2.89464  Sterimol/B2: 4.71938  Sterimol/B3: 5.15814
  Sterimol/B4: 9.20625  Sterimol/L: 19.3058 
 
 Surface and Volume Properties
  Accessible surface: 787.205  Positive charged surface: 522.676  Negative charged surface: 264.529  Volume: 477.75
  Hydrophobic surface: 637.474  Hydrophilic surface: 149.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.