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ENAMINE-ZINC05574874

 MMsINC code: MMs01624182
Type: Neutral
Formula: C18H16N4OS2
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1sccn1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C18H16N4OS2/c1-11-3-5-13(6-4-11)10-22-17-14(12(2)21-22)9-15(25-17)16(23)20-18-19-7-8-24-18/h3-9H,10H2,1-2H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=82.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.12935  SlogP: 4.73814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065058  Sterimol/B1: 2.14826  Sterimol/B2: 2.23148  Sterimol/B3: 5.55554
  Sterimol/B4: 9.73735  Sterimol/L: 17.655 
 
 Surface and Volume Properties
  Accessible surface: 631.704  Positive charged surface: 347.54  Negative charged surface: 278.194  Volume: 333.625
  Hydrophobic surface: 532.829  Hydrophilic surface: 98.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.