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ENAMINE-ZINC00417811

 MMsINC code: MMs01230285
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C16H19N3O2S/c1-11-6-8-12(9-7-11)15-18-19-16(21-15)22-10-14(20)17-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=51.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -6.57746  SlogP: 3.19592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154878  Sterimol/B1: 3.23122  Sterimol/B2: 3.52638  Sterimol/B3: 3.54526
  Sterimol/B4: 3.72193  Sterimol/L: 20.8227 
 
 Surface and Volume Properties
  Accessible surface: 598.639  Positive charged surface: 365.037  Negative charged surface: 233.602  Volume: 301.375
  Hydrophobic surface: 450.039  Hydrophilic surface: 148.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.