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PUBCHEM-ZINC05361505

 MMsINC code: MMs03248766
Type: Neutral
Formula: C11H17N3S
SMILES:   S(\C(=N/N)\N)Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C11H17N3S/c1-7-4-8(2)10(9(3)5-7)6-15-11(12)14-13/h4-5H,6,13H2,1-3H3,(H2,12,14)

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Potential Energy
Epot(MMFF94)=57.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.344 g/mol  logS: -4.28729  SlogP: 2.29986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770978  Sterimol/B1: 3.52339  Sterimol/B2: 3.56397  Sterimol/B3: 4.74631
  Sterimol/B4: 4.74711  Sterimol/L: 13.9683 
 
 Surface and Volume Properties
  Accessible surface: 457.948  Positive charged surface: 289.512  Negative charged surface: 168.436  Volume: 226.875
  Hydrophobic surface: 287.403  Hydrophilic surface: 170.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.