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IBS-ZINC02428351

 MMsINC code: MMs01860925
Type: Neutral
Formula: C24H26N4OS
SMILES:   s1c2c(ncnc2N(Cc2ccccc2)CCO)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C24H26N4OS/c1-15(2)20-18-10-6-9-17(18)19-21-22(30-24(19)27-20)23(26-14-25-21)28(11-12-29)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,29H,6,9-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.67854  SlogP: 5.11684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176321  Sterimol/B1: 3.18891  Sterimol/B2: 3.5948  Sterimol/B3: 6.64081
  Sterimol/B4: 6.81412  Sterimol/L: 14.8908 
 
 Surface and Volume Properties
  Accessible surface: 689.712  Positive charged surface: 488.816  Negative charged surface: 195.787  Volume: 406.375
  Hydrophobic surface: 549.399  Hydrophilic surface: 140.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.