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IBS-ZINC02409896

 MMsINC code: MMs01854850
Type: Neutral
Formula: C27H24N4OS
SMILES:   s1c2c(ncnc2N(Cc2ccccc2)CCO)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C27H24N4OS/c32-15-14-31(16-18-8-3-1-4-9-18)26-25-24(28-17-29-26)22-20-12-7-13-21(20)23(30-27(22)33-25)19-10-5-2-6-11-19/h1-6,8-11,17,32H,7,12-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.582 g/mol  logS: -8.35679  SlogP: 5.66044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637  Sterimol/B1: 2.89466  Sterimol/B2: 3.62861  Sterimol/B3: 5.61184
  Sterimol/B4: 8.53408  Sterimol/L: 19.3199 
 
 Surface and Volume Properties
  Accessible surface: 724.058  Positive charged surface: 477.871  Negative charged surface: 238.791  Volume: 432
  Hydrophobic surface: 603.514  Hydrophilic surface: 120.544
 
 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.