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ENAMINE-ZINC02625087

 MMsINC code: MMs01258137
Type: Neutral
Formula: C19H24N2O4S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H24N2O4S/c1-23-16-6-5-14(12-17(16)24-2)19(22)20-13-15(18-4-3-11-26-18)21-7-9-25-10-8-21/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -3.39571  SlogP: 2.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820088  Sterimol/B1: 2.70618  Sterimol/B2: 3.16935  Sterimol/B3: 5.63184
  Sterimol/B4: 7.35515  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 637.581  Positive charged surface: 465.412  Negative charged surface: 172.169  Volume: 355.375
  Hydrophobic surface: 569.512  Hydrophilic surface: 68.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01258138
ENAMINE-ZINC02625087