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ENAMINE-ZINC03613679

 MMsINC code: MMs01524726
Type: Neutral
Formula: C18H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C18H26N2O4S/c1-14-5-2-3-8-17(14)19-18(21)15-6-4-7-16(13-15)25(22,23)20-9-11-24-12-10-20/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3,(H,19,21)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -3.40896  SlogP: 2.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805184  Sterimol/B1: 2.72378  Sterimol/B2: 3.46406  Sterimol/B3: 5.64719
  Sterimol/B4: 5.93433  Sterimol/L: 16.3064 
 
 Surface and Volume Properties
  Accessible surface: 607.635  Positive charged surface: 419.444  Negative charged surface: 188.19  Volume: 343
  Hydrophobic surface: 492.258  Hydrophilic surface: 115.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.