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CHEMBRIDGE-ZINC02876244

 MMsINC code: MMs00731954
Type: Neutral
Formula: C22H28N2O2S
SMILES:   S(CCC(NC(=O)c1ccc(cc1)CC)C(=O)NCCc1ccccc1)C
InChI:   InChI=1/C22H28N2O2S/c1-3-17-9-11-19(12-10-17)21(25)24-20(14-16-27-2)22(26)23-15-13-18-7-5-4-6-8-18/h4-12,20H,3,13-16H2,1-2H3,(H,23,26)(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.71574  SlogP: 3.45934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427832  Sterimol/B1: 2.76675  Sterimol/B2: 3.10556  Sterimol/B3: 4.73217
  Sterimol/B4: 9.87338  Sterimol/L: 20.9736 
 
 Surface and Volume Properties
  Accessible surface: 733.26  Positive charged surface: 440.575  Negative charged surface: 292.685  Volume: 391.5
  Hydrophobic surface: 607.1  Hydrophilic surface: 126.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.