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ENAMINE-ZINC06561370

 MMsINC code: MMs01674823
Type: Neutral
Formula: C18H24N3O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)Nc1ccccc1OC
InChI:   InChI=1/C18H23N3O3S/c1-23-16-6-3-2-5-14(16)20-18(22)19-13-15(17-7-4-12-25-17)21-8-10-24-11-9-21/h2-7,12,15H,8-11,13H2,1H3,(H2,19,20,22)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=45.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.474 g/mol  logS: -3.21812  SlogP: 1.6301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700274  Sterimol/B1: 2.56618  Sterimol/B2: 3.70643  Sterimol/B3: 3.79159
  Sterimol/B4: 7.74405  Sterimol/L: 16.4814 
 
 Surface and Volume Properties
  Accessible surface: 610.977  Positive charged surface: 438.837  Negative charged surface: 172.14  Volume: 348.75
  Hydrophobic surface: 542.242  Hydrophilic surface: 68.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01674824
ENAMINE-ZINC06561370