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PUBCHEM-ZINC00694968

 MMsINC code: MMs02729771
Type: Neutral
Formula: C26H31N5O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1Cc1ccc(cc1)C)C)c1ccc(NC(=O)C
)cc1
InChI:   InChI=1/C26H31N5O3S/c1-18-5-7-22(8-6-18)17-25-19(2)27-20(3)28-26(25)30-13-15-31(16-14-30)35(33,34)24-11-9-23(10-12-24)29-21(4)32/h5-12H,13-17H2,1-4H3,(H,29,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.632 g/mol  logS: -5.17513  SlogP: 3.46193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13705  Sterimol/B1: 2.13694  Sterimol/B2: 3.56482  Sterimol/B3: 7.60047
  Sterimol/B4: 9.0876  Sterimol/L: 19.1857 
 
 Surface and Volume Properties
  Accessible surface: 770.204  Positive charged surface: 486.792  Negative charged surface: 283.411  Volume: 469.625
  Hydrophobic surface: 630.311  Hydrophilic surface: 139.893
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.