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CHEMSTAR-ZINC04579145

 MMsINC code: MMs01120007
Type: Neutral
Formula: C15H15N3S
SMILES:   S=C(N\N=C(\C)/c1ccc(cc1)-c1ccccc1)N
InChI:   InChI=1/C15H15N3S/c1-11(17-18-15(16)19)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3,(H3,16,18,19)/b17-11+

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Potential Energy
Epot(MMFF94)=74.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.372 g/mol  logS: -5.3035  SlogP: 2.9108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00292076  Sterimol/B1: 2.14363  Sterimol/B2: 2.33634  Sterimol/B3: 2.51225
  Sterimol/B4: 6.56403  Sterimol/L: 18.018 
 
 Surface and Volume Properties
  Accessible surface: 513.888  Positive charged surface: 240.552  Negative charged surface: 262.715  Volume: 266.125
  Hydrophobic surface: 349.398  Hydrophilic surface: 164.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.