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IBS-ZINC02119386

 MMsINC code: MMs01789787
Type: Neutral
Formula: C22H21N3S2
SMILES:   s1cc(Nc2c3cc4CCCCc4nc3sc2)c2cc3CCCCc3nc12
InChI:   InChI=1/C22H21N3S2/c1-3-7-17-13(5-1)9-15-19(11-26-21(15)24-17)23-20-12-27-22-16(20)10-14-6-2-4-8-18(14)25-22/h9-12,23H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.563 g/mol  logS: -7.1964  SlogP: 6.40708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315646  Sterimol/B1: 2.89643  Sterimol/B2: 4.02263  Sterimol/B3: 4.59245
  Sterimol/B4: 5.93589  Sterimol/L: 18.6388 
 
 Surface and Volume Properties
  Accessible surface: 636.967  Positive charged surface: 378.564  Negative charged surface: 247.297  Volume: 364.75
  Hydrophobic surface: 585.93  Hydrophilic surface: 51.037
 
 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.