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ENAMINE-ZINC03392374

 MMsINC code: MMs01414415
Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1c(ccc1C)C(=O)NC(C(N1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C19H24N2O2S/c1-14-8-9-17(24-14)19(22)20-15(2)18(16-6-4-3-5-7-16)21-10-12-23-13-11-21/h3-9,15,18H,10-13H2,1-2H3,(H,20,22)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -3.93555  SlogP: 3.34382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304982  Sterimol/B1: 2.65574  Sterimol/B2: 5.3235  Sterimol/B3: 6.74896
  Sterimol/B4: 6.75604  Sterimol/L: 13.4031 
 
 Surface and Volume Properties
  Accessible surface: 583.919  Positive charged surface: 379.518  Negative charged surface: 204.402  Volume: 337.875
  Hydrophobic surface: 527.868  Hydrophilic surface: 56.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01414416
ENAMINE-ZINC03392374