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PUBCHEM-ZINC01103655

 MMsINC code: MMs02770713
Type: Neutral
Formula: C22H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)NCC)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H22N2O2S/c1-2-23-21(26)19-17-11-5-6-13-18(17)27-22(19)24-20(25)16-12-7-9-14-8-3-4-10-15(14)16/h3-4,7-10,12H,2,5-6,11,13H2,1H3,(H,23,26)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -6.75991  SlogP: 4.78204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029971  Sterimol/B1: 2.10155  Sterimol/B2: 2.5308  Sterimol/B3: 4.76582
  Sterimol/B4: 10.3037  Sterimol/L: 16.9574 
 
 Surface and Volume Properties
  Accessible surface: 652.55  Positive charged surface: 398.535  Negative charged surface: 241.521  Volume: 363
  Hydrophobic surface: 567.307  Hydrophilic surface: 85.243
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.