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AURORAFEINCHEMIE-ZINC06779505

 MMsINC code: MMs00481313
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(=O)NC1CCCCCC1
InChI:   InChI=1/C21H26N2O2S/c24-20(22-17-11-6-1-2-7-12-17)18(15-16-9-4-3-5-10-16)23-21(25)19-13-8-14-26-19/h3-5,8-10,13-14,17-18H,1-2,6-7,11-12,15H2,(H,22,24)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.32598  SlogP: 3.92817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536006  Sterimol/B1: 2.76035  Sterimol/B2: 3.19688  Sterimol/B3: 3.53015
  Sterimol/B4: 9.36129  Sterimol/L: 16.8428 
 
 Surface and Volume Properties
  Accessible surface: 629.828  Positive charged surface: 386.982  Negative charged surface: 242.847  Volume: 365.125
  Hydrophobic surface: 576.209  Hydrophilic surface: 53.619
 
 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.