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PUBCHEM-ZINC04503574

 MMsINC code: MMs03126402
Type: Neutral
Formula: C22H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C1CCCCC1)C(=O)NCCCC
InChI:   InChI=1/C22H32N2O2S/c1-3-4-14-23-20(25)19-15-27-22(17-11-6-5-7-12-17)24(19)21(26)18-13-9-8-10-16(18)2/h8-10,13,17,19,22H,3-7,11-12,14-15H2,1-2H3,(H,23,25)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -6.31153  SlogP: 4.37532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954153  Sterimol/B1: 3.00756  Sterimol/B2: 3.87199  Sterimol/B3: 4.95208
  Sterimol/B4: 6.55267  Sterimol/L: 17.9552 
 
 Surface and Volume Properties
  Accessible surface: 627.856  Positive charged surface: 457.482  Negative charged surface: 170.375  Volume: 388
  Hydrophobic surface: 543.069  Hydrophilic surface: 84.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.