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ASINEX-ZINC04155142

 MMsINC code: MMs00311334
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccccc2OCC)c1NCc1sccc1
InChI:   InChI=1/C22H24N2O2S2/c1-2-26-18-11-5-4-10-17(18)24-21(25)20-16-9-3-6-12-19(16)28-22(20)23-14-15-8-7-13-27-15/h4-5,7-8,10-11,13,23H,2-3,6,9,12,14H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -6.15731  SlogP: 6.21784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181656  Sterimol/B1: 2.29173  Sterimol/B2: 4.9761  Sterimol/B3: 7.06746
  Sterimol/B4: 9.43917  Sterimol/L: 15.3484 
 
 Surface and Volume Properties
  Accessible surface: 707.096  Positive charged surface: 436.702  Negative charged surface: 270.394  Volume: 393.125
  Hydrophobic surface: 642.967  Hydrophilic surface: 64.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.