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ASINEX-ZINC04849334

 MMsINC code: MMs00379724
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)c1nc2c(cc1CC)cc(cc2)C
InChI:   InChI=1/C24H27N3O2S/c1-3-18-15-19-14-17(2)8-9-20(19)26-24(18)30-16-23(28)25-21-6-4-5-7-22(21)27-10-12-29-13-11-27/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.67101  SlogP: 4.67299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514842  Sterimol/B1: 2.56361  Sterimol/B2: 2.88185  Sterimol/B3: 5.00817
  Sterimol/B4: 9.3062  Sterimol/L: 18.4853 
 
 Surface and Volume Properties
  Accessible surface: 729.463  Positive charged surface: 494.714  Negative charged surface: 229.352  Volume: 412.75
  Hydrophobic surface: 613.711  Hydrophilic surface: 115.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.