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PUBCHEM-ZINC05778529

 MMsINC code: MMs03383161
Type: Neutral
Formula: C11H14N2S
SMILES:   S1C2C(N=C1n1cccc1)CCCC2
InChI:   InChI=1/C11H14N2S/c1-2-6-10-9(5-1)12-11(14-10)13-7-3-4-8-13/h3-4,7-10H,1-2,5-6H2/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.313 g/mol  logS: -2.35679  SlogP: 2.7502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426197  Sterimol/B1: 2.86105  Sterimol/B2: 3.13166  Sterimol/B3: 3.22871
  Sterimol/B4: 4.74849  Sterimol/L: 13.1089 
 
 Surface and Volume Properties
  Accessible surface: 409.17  Positive charged surface: 249.814  Negative charged surface: 159.356  Volume: 201.5
  Hydrophobic surface: 318.379  Hydrophilic surface: 90.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.