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ENAMINE-ZINC05938228

 MMsINC code: MMs01647256
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)Cc1cc(F)ccc1
InChI:   InChI=1/C18H21FN2O2S/c19-15-4-1-3-14(11-15)12-18(22)20-13-16(17-5-2-10-24-17)21-6-8-23-9-7-21/h1-5,10-11,16H,6-9,12-13H2,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.442 g/mol  logS: -3.6514  SlogP: 2.71487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883928  Sterimol/B1: 3.54418  Sterimol/B2: 3.57968  Sterimol/B3: 4.98216
  Sterimol/B4: 6.82675  Sterimol/L: 15.599 
 
 Surface and Volume Properties
  Accessible surface: 591.667  Positive charged surface: 378.965  Negative charged surface: 212.702  Volume: 327.125
  Hydrophobic surface: 552.064  Hydrophilic surface: 39.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01647257
ENAMINE-ZINC05938228