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CHEMDIV-ZINC06720475

 MMsINC code: MMs00999768
Type: Neutral
Formula: C22H18ClN3OS
SMILES:   Clc1ccc(Oc2ccc(Nc3ncnc4sc5CCCCc5c34)cc2)cc1
InChI:   InChI=1/C22H18ClN3OS/c23-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)26-21-20-18-3-1-2-4-19(18)28-22(20)25-13-24-21/h5-13H,1-4H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.925 g/mol  logS: -8.09006  SlogP: 6.75934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399123  Sterimol/B1: 3.59033  Sterimol/B2: 3.94959  Sterimol/B3: 4.60674
  Sterimol/B4: 6.48202  Sterimol/L: 18.7936 
 
 Surface and Volume Properties
  Accessible surface: 655.323  Positive charged surface: 368.86  Negative charged surface: 280.898  Volume: 367.25
  Hydrophobic surface: 585.612  Hydrophilic surface: 69.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.