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PUBCHEM-ZINC06024662

 MMsINC code: MMs03499625
Type: Neutral
Formula: C15H15N3S2
SMILES:   S(C)C1=NC(SCC)=C(C(=N)C1C#N)c1ccccc1
InChI:   InChI=1/C15H15N3S2/c1-3-20-15-12(10-7-5-4-6-8-10)13(17)11(9-16)14(18-15)19-2/h4-8,11,17H,3H2,1-2H3/b17-13+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.438 g/mol  logS: -5.60321  SlogP: 4.04295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964027  Sterimol/B1: 1.97726  Sterimol/B2: 3.05916  Sterimol/B3: 3.80401
  Sterimol/B4: 10.219  Sterimol/L: 14.0115 
 
 Surface and Volume Properties
  Accessible surface: 526.89  Positive charged surface: 290.947  Negative charged surface: 235.943  Volume: 284.875
  Hydrophobic surface: 329.581  Hydrophilic surface: 197.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03499626
PUBCHEM-ZINC06024662