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PUBCHEM-ZINC00745961

 MMsINC code: MMs02736446
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CCC)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H26N2O2S/c1-3-10-20-24(22(26)18-13-8-5-9-14-18)19(15-27-20)21(25)23-16(2)17-11-6-4-7-12-17/h4-9,11-14,16,19-20H,3,10,15H2,1-2H3,(H,23,25)/t16-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.75835  SlogP: 4.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095547  Sterimol/B1: 2.60993  Sterimol/B2: 2.8823  Sterimol/B3: 6.01749
  Sterimol/B4: 8.37839  Sterimol/L: 16.854 
 
 Surface and Volume Properties
  Accessible surface: 649.73  Positive charged surface: 383.422  Negative charged surface: 266.308  Volume: 374
  Hydrophobic surface: 534.493  Hydrophilic surface: 115.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.