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ASINEX-ZINC00421843

 MMsINC code: MMs00133963
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)N1CCCCC1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C16H19N3O2S/c1-12-5-7-13(8-6-12)15-17-18-16(21-15)22-11-14(20)19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=49.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -6.2697  SlogP: 3.14962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138797  Sterimol/B1: 2.96306  Sterimol/B2: 3.24232  Sterimol/B3: 3.92828
  Sterimol/B4: 4.43349  Sterimol/L: 19.6315 
 
 Surface and Volume Properties
  Accessible surface: 578.757  Positive charged surface: 355.788  Negative charged surface: 222.969  Volume: 302.25
  Hydrophobic surface: 441.509  Hydrophilic surface: 137.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.