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CHEMDIV-ZINC03030389

 MMsINC code: MMs00905183
Type: Neutral
Formula: C20H28N2O3S
SMILES:   S(=O)(=O)(N1CCC(=CC1)C(=O)NC1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H28N2O3S/c1-15-3-7-18(8-4-15)21-20(23)17-11-13-22(14-12-17)26(24,25)19-9-5-16(2)6-10-19/h5-6,9-11,15,18H,3-4,7-8,12-14H2,1-2H3,(H,21,23)/t15-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.521 g/mol  logS: -4.47746  SlogP: 3.01072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054112  Sterimol/B1: 2.8379  Sterimol/B2: 3.32455  Sterimol/B3: 5.43486
  Sterimol/B4: 6.07355  Sterimol/L: 18.578 
 
 Surface and Volume Properties
  Accessible surface: 644.36  Positive charged surface: 418.05  Negative charged surface: 226.31  Volume: 365.75
  Hydrophobic surface: 521.815  Hydrophilic surface: 122.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.