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AURORAFEINCHEMIE-ZINC06779558

 MMsINC code: MMs00481326
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCC1CCCCC1
InChI:   InChI=1/C21H26N2O2S/c24-20(22-15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)23-21(25)19-12-7-13-26-19/h1,3-4,7-9,12-13,17-18H,2,5-6,10-11,14-15H2,(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)=69.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.51399  SlogP: 3.78567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438193  Sterimol/B1: 2.68802  Sterimol/B2: 3.4689  Sterimol/B3: 3.52943
  Sterimol/B4: 9.81009  Sterimol/L: 17.3341 
 
 Surface and Volume Properties
  Accessible surface: 652.207  Positive charged surface: 399.948  Negative charged surface: 252.26  Volume: 367.625
  Hydrophobic surface: 594.507  Hydrophilic surface: 57.7
 
 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.