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PEAKDALE-ZINC01506759

 MMsINC code: MMs02614016
Type: Neutral
Formula: C27H28N6O4S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCC(CC2)C(OCC)=O)-c2ncccc2)CC1)c1cc
(ccc1)C#N
InChI:   InChI=1/C27H28N6O4S/c1-2-37-27(34)20-9-13-32(14-10-20)26-22-18-33(38(35,36)21-7-5-6-19(16-21)17-28)15-11-23(22)30-25(31-26)24-8-3-4-12-29-24/h3-8,12,16,20H,2,9-11,13-15,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.625 g/mol  logS: -5.33615  SlogP: 3.20315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676829  Sterimol/B1: 2.50323  Sterimol/B2: 3.05667  Sterimol/B3: 5.24817
  Sterimol/B4: 14.9077  Sterimol/L: 19.5804 
 
 Surface and Volume Properties
  Accessible surface: 846.781  Positive charged surface: 554.318  Negative charged surface: 292.463  Volume: 485.75
  Hydrophobic surface: 618.267  Hydrophilic surface: 228.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.