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IBS-ZINC04659185

 MMsINC code: MMs01887941
Type: Neutral
Formula: C14H22N2OS
SMILES:   s1ccnc1NC(=O)CCCCCCCCC=C
InChI:   InChI=1/C14H22N2OS/c1-2-3-4-5-6-7-8-9-10-13(17)16-14-15-11-12-18-14/h2,11-12H,1,3-10H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=21.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.409 g/mol  logS: -5.03663  SlogP: 4.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152481  Sterimol/B1: 2.19134  Sterimol/B2: 3.34772  Sterimol/B3: 3.37465
  Sterimol/B4: 3.48174  Sterimol/L: 21.6537 
 
 Surface and Volume Properties
  Accessible surface: 577.219  Positive charged surface: 402.397  Negative charged surface: 174.822  Volume: 275.875
  Hydrophobic surface: 448.553  Hydrophilic surface: 128.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.