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ENAMINE-ZINC03353534

 MMsINC code: MMs01391144
Type: Neutral
Formula: C18H14N4OS3
SMILES:   s1cc(nc1NC(=O)C(Sc1ncnc2sccc12)C)-c1ccccc1
InChI:   InChI=1/C18H14N4OS3/c1-11(26-17-13-7-8-24-16(13)19-10-20-17)15(23)22-18-21-14(9-25-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=77.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -8.07552  SlogP: 4.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018047  Sterimol/B1: 2.31724  Sterimol/B2: 3.82842  Sterimol/B3: 4.5598
  Sterimol/B4: 5.376  Sterimol/L: 21.1062 
 
 Surface and Volume Properties
  Accessible surface: 636.856  Positive charged surface: 310.982  Negative charged surface: 319.91  Volume: 348.25
  Hydrophobic surface: 472.277  Hydrophilic surface: 164.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.