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PUBCHEM-ZINC06575831

 MMsINC code: MMs03805307
Type: Neutral
Formula: C18H16N4O4S
SMILES:   SC=1N(C(=N)C(C#N)=C(C=1C#N)c1ccccc1)C1OCC(O)C(O)C1O
InChI:   InChI=1/C18H16N4O4S/c19-6-10-13(9-4-2-1-3-5-9)11(7-20)18(27)22(16(10)21)17-15(25)14(24)12(23)8-26-17/h1-5,12,14-15,17,21,23-25,27H,8H2/b21-16-/t12-,14-,15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=123.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -4.24433  SlogP: 0.360638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105311  Sterimol/B1: 2.99293  Sterimol/B2: 5.06523  Sterimol/B3: 5.20501
  Sterimol/B4: 5.37954  Sterimol/L: 16.5244 
 
 Surface and Volume Properties
  Accessible surface: 586.548  Positive charged surface: 331.689  Negative charged surface: 254.859  Volume: 335.375
  Hydrophobic surface: 266.339  Hydrophilic surface: 320.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03805308
PUBCHEM-ZINC06575831