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ENAMINE-ZINC05210513

 MMsINC code: MMs01597086
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(C(C(=O)N1CCCC1)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C16H19N3O2S/c1-11-5-7-13(8-6-11)14-17-18-16(21-14)22-12(2)15(20)19-9-3-4-10-19/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -6.39514  SlogP: 3.14802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02257  Sterimol/B1: 2.97557  Sterimol/B2: 3.58359  Sterimol/B3: 4.12376
  Sterimol/B4: 4.36249  Sterimol/L: 19.6261 
 
 Surface and Volume Properties
  Accessible surface: 579.395  Positive charged surface: 348.174  Negative charged surface: 231.221  Volume: 301.125
  Hydrophobic surface: 436.352  Hydrophilic surface: 143.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.