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PUBCHEM-ZINC06514170

 MMsINC code: MMs03777844
Type: Neutral
Formula: C14H17N3S
SMILES:   S\C(=N\N=C\1/CCCC/C/1=C\c1ccccc1)\N
InChI:   InChI=1/C14H17N3S/c15-14(18)17-16-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,15,17,18)/b12-10+,16-13+

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Potential Energy
Epot(MMFF94)=65.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.377 g/mol  logS: -4.45931  SlogP: 3.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581601  Sterimol/B1: 2.86123  Sterimol/B2: 3.43743  Sterimol/B3: 3.54208
  Sterimol/B4: 6.77793  Sterimol/L: 15.3856 
 
 Surface and Volume Properties
  Accessible surface: 499.042  Positive charged surface: 300.69  Negative charged surface: 198.351  Volume: 256.5
  Hydrophobic surface: 359.53  Hydrophilic surface: 139.512
 
 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.