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PUBCHEM-ZINC06425069

 MMsINC code: MMs03724641
Type: Neutral
Formula: C14H13N3S2
SMILES:   S(C(=S)C(\C=N\c1ncccn1)c1ccccc1)C
InChI:   InChI=1/C14H13N3S2/c1-19-13(18)12(11-6-3-2-4-7-11)10-17-14-15-8-5-9-16-14/h2-10,12H,1H3/b17-10+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.411 g/mol  logS: -5.38272  SlogP: 3.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164778  Sterimol/B1: 2.04475  Sterimol/B2: 3.76178  Sterimol/B3: 4.87784
  Sterimol/B4: 8.82493  Sterimol/L: 13.2559 
 
 Surface and Volume Properties
  Accessible surface: 530.864  Positive charged surface: 295.63  Negative charged surface: 235.234  Volume: 268.5
  Hydrophobic surface: 396.698  Hydrophilic surface: 134.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.